10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine

C54H51N5 — CID 140754930

About 10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine

10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine (PubChem CID 140754930) has the molecular formula C54H51N5 and a molecular weight of 770.04 g/mol. Its IUPAC name is 10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine.

Molecular Properties

• Compound Name: 10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine
• PubChem CID: 140754930
• Molecular Formula: C54H51N5
• Molecular Weight: 770.04 g/mol
• Exact Mass: 769.41
• IUPAC Name: 10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)c1ccc(N(c4ccccc4)c4ccc5c6cc(C(C)(C)C)cc7c6n(c5c4)-c4ncccc4C7(C)C)cc1n3-c1ncccc1C2(C)C
• InChI: InChI=1S/C54H51N5/c1-51(2,3)32-26-39-37-22-20-35(30-45(37)58-47(39)43(28-32)53(7,8)41-18-14-24-55-49(41)58)57(34-16-12-11-13-17-34)36-21-23-38-40-27-33(52(4,5)6)29-44-48(40)59(46(38)31-36)50-42(54(44,9)10)19-15-25-56-50/h11-31H,1-10H3
• InChIKey: ZCBMUSYSVMBXIH-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 38.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.04
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine?

The IUPAC name of 10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine (CID 140754930) is 10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine.

What is the SMILES notation for 10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine?

The canonical SMILES for 10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine is CC(C)(C)c1cc2c3c(c1)c1ccc(N(c4ccccc4)c4ccc5c6cc(C(C)(C)C)cc7c6n(c5c4)-c4ncccc4C7(C)C)cc1n3-c1ncccc1C2(C)C.

What is the InChIKey of 10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine?

The InChIKey is ZCBMUSYSVMBXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51N5/c1-51(2,3)32-26-39-37-22-20-35(30-45(37)58-47(39)43(28-32)53(7,8)41-18-14-24-55-49(41)58)57(34-16-12-11-13-17-34)36-21-23-38-40-27-33(52(4,5)6)29-44-48(40)59(46(38)31-36)50-42(54(44,9)10)19-15-25-56-50/h11-31H,1-10H3.

What are the key properties of 10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine?

10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine has a molecular weight of 770.04 g/mol, XLogP of 14.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine is sourced from PubChem (CID 140754930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).