N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine

C104H76N2 — CID 130296630

About N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine

N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine (PubChem CID 130296630) has the molecular formula C104H76N2 and a molecular weight of 1353.77 g/mol. Its IUPAC name is N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine.

Molecular Properties

• Compound Name: N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine
• PubChem CID: 130296630
• Molecular Formula: C104H76N2
• Molecular Weight: 1353.77 g/mol
• Exact Mass: 1352.60
• IUPAC Name: N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine
• SMILES: CC1(C)c2cc3ccccc3c(N(c3ccccc3)c3ccc4c5c(ccc4c3)-c3ccc4ccccc4c3C5(C)C)c2-c2ccc3cc(-c4ccc(N(c5ccc6c7c(ccc6c5)-c5ccc6ccccc6c5C7(C)C)c5cc6c(c7ccccc57)C(C)(C)c5ccc7ccccc7c5-6)cc4)ccc3c21
• InChI: InChI=1S/C104H76N2/c1-101(2)89-55-42-62-22-12-16-28-74(62)92(89)88-60-91(81-32-20-21-33-82(81)99(88)101)105(72-45-53-78-68(57-72)39-50-85-83-48-36-63-23-13-17-29-75(63)94(83)103(5,6)96(78)85)71-43-34-61(35-44-71)65-38-47-77-67(56-65)41-52-87-93-90(102(3,4)98(77)87)59-66-25-15-19-31-80(66)100(93)106(70-26-10-9-11-27-70)73-46-54-79-69(58-73)40-51-86-84-49-37-64-24-14-18-30-76(64)95(84)104(7,8)97(79)86/h9-60H,1-8H3
• InChIKey: KDTMBPJQDYFXJF-UHFFFAOYSA-N
• XLogP: 28.74
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1353.77
LogP ≤ 5	28.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine?

The IUPAC name of N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine (CID 130296630) is N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine.

What is the SMILES notation for N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine?

The canonical SMILES for N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine is CC1(C)c2cc3ccccc3c(N(c3ccccc3)c3ccc4c5c(ccc4c3)-c3ccc4ccccc4c3C5(C)C)c2-c2ccc3cc(-c4ccc(N(c5ccc6c7c(ccc6c5)-c5ccc6ccccc6c5C7(C)C)c5cc6c(c7ccccc57)C(C)(C)c5ccc7ccccc7c5-6)cc4)ccc3c21.

What is the InChIKey of N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine?

The InChIKey is KDTMBPJQDYFXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H76N2/c1-101(2)89-55-42-62-22-12-16-28-74(62)92(89)88-60-91(81-32-20-21-33-82(81)99(88)101)105(72-45-53-78-68(57-72)39-50-85-83-48-36-63-23-13-17-29-75(63)94(83)103(5,6)96(78)85)71-43-34-61(35-44-71)65-38-47-77-67(56-65)41-52-87-93-90(102(3,4)98(77)87)59-66-25-15-19-31-80(66)100(93)106(70-26-10-9-11-27-70)73-46-54-79-69(58-73)40-51-86-84-49-37-64-24-14-18-30-76(64)95(84)104(7,8)97(79)86/h9-60H,1-8H3.

What are the key properties of N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine?

N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine has a molecular weight of 1353.77 g/mol, XLogP of 28.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine is sourced from PubChem (CID 130296630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).