18,18-dimethyl-9-(4-phenylphenyl)-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-(3,5-diphenylphenyl)-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;19-phenanthren-9-yl-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;18-phenyl-9-(3-phenylphenyl)-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene

C169H107N5S2 — CID 159094251

About 18,18-dimethyl-9-(4-phenylphenyl)-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-(3,5-diphenylphenyl)-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;19-phenanthren-9-yl-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;18-phenyl-9-(3-phenylphenyl)-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene

18,18-dimethyl-9-(4-phenylphenyl)-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-(3,5-diphenylphenyl)-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;19-phenanthren-9-yl-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;18-phenyl-9-(3-phenylphenyl)-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene (PubChem CID 159094251) has the molecular formula C169H107N5S2 and a molecular weight of 2271.88 g/mol. Its IUPAC name is 18,18-dimethyl-9-(4-phenylphenyl)-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-(3,5-diphenylphenyl)-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;19-phenanthren-9-yl-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;18-phenyl-9-(3-phenylphenyl)-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 18,18-dimethyl-9-(4-phenylphenyl)-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-(3,5-diphenylphenyl)-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;19-phenanthren-9-yl-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;18-phenyl-9-(3-phenylphenyl)-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
• PubChem CID: 159094251
• Molecular Formula: C169H107N5S2
• Molecular Weight: 2271.88 g/mol
• Exact Mass: 2269.80
• IUPAC Name: 18,18-dimethyl-9-(4-phenylphenyl)-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-(3,5-diphenylphenyl)-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;19-phenanthren-9-yl-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;18-phenyl-9-(3-phenylphenyl)-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1c3ccccc3ccc1c1c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c21.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4ccc5c6cc7c(cc6ccc5c43)sc3ccccc37)c2)cc1.c1ccc(-c2cccc(-n3c4ccccc4c4c5ccc6ccccc6c5c5c(c6ccccc6n5-c5ccccc5)c43)c2)cc1.c1ccc2c(c1)cc(-n1c3ccccc3c3ccc4c5cc6c(cc5ccc4c31)sc1ccccc16)c1ccccc12
• InChI: InChI=1S/C44H28N2.C44H27NS.C41H29N.C40H23NS/c1-3-14-29(15-4-1)31-17-13-20-33(28-31)46-38-24-11-9-22-35(38)41-37-27-26-30-16-7-8-21-34(30)40(37)43-42(44(41)46)36-23-10-12-25-39(36)45(43)32-18-5-2-6-19-32;1-3-11-28(12-4-1)31-23-32(29-13-5-2-6-14-29)25-33(24-31)45-41-17-9-7-15-35(41)38-22-21-34-37(44(38)45)20-19-30-26-43-40(27-39(30)34)36-16-8-10-18-42(36)46-43;1-41(2)34-18-10-8-16-31(34)38-39(41)36-30-15-7-6-14-28(30)22-25-33(36)37-32-17-9-11-19-35(32)42(40(37)38)29-23-20-27(21-24-29)26-12-4-3-5-13-26;1-2-10-26-24(9-1)21-37(29-12-4-3-11-27(26)29)41-36-15-7-5-13-30(36)33-20-19-28-32(40(33)41)18-17-25-22-39-35(23-34(25)28)31-14-6-8-16-38(31)42-39/h1-28H;1-27H;3-25H,1-2H3;1-23H
• InChIKey: KCLNJEGNKUHBOG-UHFFFAOYSA-N
• XLogP: 47.47
• TPSA: 24.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2271.88
LogP ≤ 5	47.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18,18-dimethyl-9-(4-phenylphenyl)-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-(3,5-diphenylphenyl)-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;19-phenanthren-9-yl-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;18-phenyl-9-(3-phenylphenyl)-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?

The IUPAC name of 18,18-dimethyl-9-(4-phenylphenyl)-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-(3,5-diphenylphenyl)-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;19-phenanthren-9-yl-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;18-phenyl-9-(3-phenylphenyl)-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene (CID 159094251) is 18,18-dimethyl-9-(4-phenylphenyl)-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-(3,5-diphenylphenyl)-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;19-phenanthren-9-yl-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;18-phenyl-9-(3-phenylphenyl)-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene.

What is the SMILES notation for 18,18-dimethyl-9-(4-phenylphenyl)-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-(3,5-diphenylphenyl)-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;19-phenanthren-9-yl-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;18-phenyl-9-(3-phenylphenyl)-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?

The canonical SMILES for 18,18-dimethyl-9-(4-phenylphenyl)-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-(3,5-diphenylphenyl)-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;19-phenanthren-9-yl-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;18-phenyl-9-(3-phenylphenyl)-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene is CC1(C)c2ccccc2-c2c1c1c3ccccc3ccc1c1c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c21.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4ccc5c6cc7c(cc6ccc5c43)sc3ccccc37)c2)cc1.c1ccc(-c2cccc(-n3c4ccccc4c4c5ccc6ccccc6c5c5c(c6ccccc6n5-c5ccccc5)c43)c2)cc1.c1ccc2c(c1)cc(-n1c3ccccc3c3ccc4c5cc6c(cc5ccc4c31)sc1ccccc16)c1ccccc12.

What is the InChIKey of 18,18-dimethyl-9-(4-phenylphenyl)-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-(3,5-diphenylphenyl)-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;19-phenanthren-9-yl-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;18-phenyl-9-(3-phenylphenyl)-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?

The InChIKey is KCLNJEGNKUHBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2.C44H27NS.C41H29N.C40H23NS/c1-3-14-29(15-4-1)31-17-13-20-33(28-31)46-38-24-11-9-22-35(38)41-37-27-26-30-16-7-8-21-34(30)40(37)43-42(44(41)46)36-23-10-12-25-39(36)45(43)32-18-5-2-6-19-32;1-3-11-28(12-4-1)31-23-32(29-13-5-2-6-14-29)25-33(24-31)45-41-17-9-7-15-35(41)38-22-21-34-37(44(38)45)20-19-30-26-43-40(27-39(30)34)36-16-8-10-18-42(36)46-43;1-41(2)34-18-10-8-16-31(34)38-39(41)36-30-15-7-6-14-28(30)22-25-33(36)37-32-17-9-11-19-35(32)42(40(37)38)29-23-20-27(21-24-29)26-12-4-3-5-13-26;1-2-10-26-24(9-1)21-37(29-12-4-3-11-27(26)29)41-36-15-7-5-13-30(36)33-20-19-28-32(40(33)41)18-17-25-22-39-35(23-34(25)28)31-14-6-8-16-38(31)42-39/h1-28H;1-27H;3-25H,1-2H3;1-23H.

What are the key properties of 18,18-dimethyl-9-(4-phenylphenyl)-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-(3,5-diphenylphenyl)-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;19-phenanthren-9-yl-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;18-phenyl-9-(3-phenylphenyl)-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?

18,18-dimethyl-9-(4-phenylphenyl)-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-(3,5-diphenylphenyl)-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;19-phenanthren-9-yl-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;18-phenyl-9-(3-phenylphenyl)-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene has a molecular weight of 2271.88 g/mol, XLogP of 47.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18,18-dimethyl-9-(4-phenylphenyl)-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-(3,5-diphenylphenyl)-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;19-phenanthren-9-yl-11-thia-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene;18-phenyl-9-(3-phenylphenyl)-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene is sourced from PubChem (CID 159094251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).