21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene

C164H114N4 — CID 159759840

About 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene

21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene (PubChem CID 159759840) has the molecular formula C164H114N4 and a molecular weight of 2140.74 g/mol. Its IUPAC name is 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene
• PubChem CID: 159759840
• Molecular Formula: C164H114N4
• Molecular Weight: 2140.74 g/mol
• Exact Mass: 2138.90
• IUPAC Name: 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene
• SMILES: CC1(C)c2ccccc2-c2c3c1cccc3cc1c3c4ccccc4ccc3n(-c3ccc4cc(-c5ccccc5)ccc4c3)c21.CC1(C)c2ccccc2-c2c3c1cccc3cc1c3c4ccccc4ccc3n(-c3ccc4ccccc4c3)c21.CC1(C)c2ccccc2-c2c3c1cccc3cc1c3c4ccccc4ccc3n(-c3cccc4ccccc34)c21.CC1(C)c2ccccc2-c2c3c1cccc3cc1c3c4ccccc4ccc3n(-c3ccccc3-c3ccccc3)c21
• InChI: InChI=1S/C45H31N.C41H29N.2C39H27N/c1-45(2)38-17-9-8-16-36(38)43-41-33(14-10-18-39(41)45)27-37-42-35-15-7-6-13-29(35)22-24-40(42)46(44(37)43)34-23-21-31-25-30(19-20-32(31)26-34)28-11-4-3-5-12-28;1-41(2)33-20-10-8-19-31(33)39-37-28(16-12-21-34(37)41)25-32-38-30-18-7-6-15-27(30)23-24-36(38)42(40(32)39)35-22-11-9-17-29(35)26-13-4-3-5-14-26;1-39(2)31-18-8-7-17-29(31)37-35-26(14-9-19-32(35)39)23-30-36-28-16-6-4-12-25(28)21-22-34(36)40(38(30)37)33-20-10-13-24-11-3-5-15-27(24)33;1-39(2)32-16-8-7-15-30(32)37-35-27(13-9-17-33(35)39)23-31-36-29-14-6-5-11-25(29)19-21-34(36)40(38(31)37)28-20-18-24-10-3-4-12-26(24)22-28/h3-27H,1-2H3;3-25H,1-2H3;2*3-23H,1-2H3
• InChIKey: NESSPOLAGUEQET-UHFFFAOYSA-N
• XLogP: 44.38
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2140.74
LogP ≤ 5	44.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene?

The IUPAC name of 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene (CID 159759840) is 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene.

What is the SMILES notation for 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene?

The canonical SMILES for 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene is CC1(C)c2ccccc2-c2c3c1cccc3cc1c3c4ccccc4ccc3n(-c3ccc4cc(-c5ccccc5)ccc4c3)c21.CC1(C)c2ccccc2-c2c3c1cccc3cc1c3c4ccccc4ccc3n(-c3ccc4ccccc4c3)c21.CC1(C)c2ccccc2-c2c3c1cccc3cc1c3c4ccccc4ccc3n(-c3cccc4ccccc34)c21.CC1(C)c2ccccc2-c2c3c1cccc3cc1c3c4ccccc4ccc3n(-c3ccccc3-c3ccccc3)c21.

What is the InChIKey of 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene?

The InChIKey is NESSPOLAGUEQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N.C41H29N.2C39H27N/c1-45(2)38-17-9-8-16-36(38)43-41-33(14-10-18-39(41)45)27-37-42-35-15-7-6-13-29(35)22-24-40(42)46(44(37)43)34-23-21-31-25-30(19-20-32(31)26-34)28-11-4-3-5-12-28;1-41(2)33-20-10-8-19-31(33)39-37-28(16-12-21-34(37)41)25-32-38-30-18-7-6-15-27(30)23-24-36(38)42(40(32)39)35-22-11-9-17-29(35)26-13-4-3-5-14-26;1-39(2)31-18-8-7-17-29(31)37-35-26(14-9-19-32(35)39)23-30-36-28-16-6-4-12-25(28)21-22-34(36)40(38(30)37)33-20-10-13-24-11-3-5-15-27(24)33;1-39(2)32-16-8-7-15-30(32)37-35-27(13-9-17-33(35)39)23-31-36-29-14-6-5-11-25(29)19-21-34(36)40(38(31)37)28-20-18-24-10-3-4-12-26(24)22-28/h3-27H,1-2H3;3-25H,1-2H3;2*3-23H,1-2H3.

What are the key properties of 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene?

21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene has a molecular weight of 2140.74 g/mol, XLogP of 44.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene is sourced from PubChem (CID 159759840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).