N-dibenzofuran-3-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-phenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-3-amine

C129H81N3O4S — CID 165055697

About N-dibenzofuran-3-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-phenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-3-amine

N-dibenzofuran-3-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-phenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-3-amine (PubChem CID 165055697) has the molecular formula C129H81N3O4S and a molecular weight of 1769.15 g/mol. Its IUPAC name is N-dibenzofuran-3-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-phenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-dibenzofuran-3-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-phenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-3-amine
• PubChem CID: 165055697
• Molecular Formula: C129H81N3O4S
• Molecular Weight: 1769.15 g/mol
• Exact Mass: 1767.59
• IUPAC Name: N-dibenzofuran-3-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-phenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-3-amine
• SMILES: CC1(C)c2ccccc2-c2c1c1ccc3cc(N(c4ccccc4)c4ccc5c(c4)oc4ccccc45)ccc3c1c1ccccc21.c1ccc(N(c2ccc3c(ccc4c3c3ccccc3c3sc5ccccc5c43)c2)c2ccc3c(c2)oc2ccccc23)cc1.c1ccc(N(c2ccc3c(ccc4c5oc6ccccc6c5c5ccccc5c34)c2)c2ccc3c(c2)oc2ccccc23)cc1
• InChI: InChI=1S/C45H31NO.C42H25NO2.C42H25NOS/c1-45(2)39-18-10-8-17-37(39)43-36-16-7-6-15-35(36)42-32-24-21-30(26-28(32)20-23-38(42)44(43)45)46(29-12-4-3-5-13-29)31-22-25-34-33-14-9-11-19-40(33)47-41(34)27-31;1-2-10-27(11-3-1)43(29-20-23-32-31-12-6-8-16-37(31)44-39(32)25-29)28-19-22-30-26(24-28)18-21-36-40(30)33-13-4-5-14-34(33)41-35-15-7-9-17-38(35)45-42(36)41;1-2-10-27(11-3-1)43(29-20-23-32-31-12-6-8-16-37(31)44-38(32)25-29)28-19-22-30-26(24-28)18-21-36-40(30)33-13-4-5-14-34(33)42-41(36)35-15-7-9-17-39(35)45-42/h3-27H,1-2H3;2*1-25H
• InChIKey: QJJZRIJGLSKBTC-UHFFFAOYSA-N
• XLogP: 38.12
• TPSA: 62.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1769.15
LogP ≤ 5	38.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-3-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-phenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-3-amine?

The IUPAC name of N-dibenzofuran-3-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-phenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-3-amine (CID 165055697) is N-dibenzofuran-3-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-phenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-3-amine.

What is the SMILES notation for N-dibenzofuran-3-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-phenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-3-amine?

The canonical SMILES for N-dibenzofuran-3-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-phenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-3-amine is CC1(C)c2ccccc2-c2c1c1ccc3cc(N(c4ccccc4)c4ccc5c(c4)oc4ccccc45)ccc3c1c1ccccc21.c1ccc(N(c2ccc3c(ccc4c3c3ccccc3c3sc5ccccc5c43)c2)c2ccc3c(c2)oc2ccccc23)cc1.c1ccc(N(c2ccc3c(ccc4c5oc6ccccc6c5c5ccccc5c34)c2)c2ccc3c(c2)oc2ccccc23)cc1.

What is the InChIKey of N-dibenzofuran-3-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-phenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-3-amine?

The InChIKey is QJJZRIJGLSKBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NO.C42H25NO2.C42H25NOS/c1-45(2)39-18-10-8-17-37(39)43-36-16-7-6-15-35(36)42-32-24-21-30(26-28(32)20-23-38(42)44(43)45)46(29-12-4-3-5-13-29)31-22-25-34-33-14-9-11-19-40(33)47-41(34)27-31;1-2-10-27(11-3-1)43(29-20-23-32-31-12-6-8-16-37(31)44-39(32)25-29)28-19-22-30-26(24-28)18-21-36-40(30)33-13-4-5-14-34(33)41-35-15-7-9-17-38(35)45-42(36)41;1-2-10-27(11-3-1)43(29-20-23-32-31-12-6-8-16-37(31)44-38(32)25-29)28-19-22-30-26(24-28)18-21-36-40(30)33-13-4-5-14-34(33)42-41(36)35-15-7-9-17-39(35)45-42/h3-27H,1-2H3;2*1-25H.

What are the key properties of N-dibenzofuran-3-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-phenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-3-amine?

N-dibenzofuran-3-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-phenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-3-amine has a molecular weight of 1769.15 g/mol, XLogP of 38.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-3-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-phenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-3-amine is sourced from PubChem (CID 165055697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).