N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine

C47H46N2 — CID 70892844

About N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine

N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 70892844) has the molecular formula C47H46N2 and a molecular weight of 638.90 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 70892844
• Molecular Formula: C47H46N2
• Molecular Weight: 638.90 g/mol
• Exact Mass: 638.37
• IUPAC Name: N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2cc3c4c(c2)C(C)(C)c2cccc5c2N4c2c(cccc2C3(C)C)C5(C)C)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C47H46N2/c1-44(2,3)31-21-24-32(25-22-31)48(33-23-20-29-14-10-11-15-30(29)26-33)34-27-39-43-40(28-34)47(8,9)38-19-13-17-36-42(38)49(43)41-35(45(36,4)5)16-12-18-37(41)46(39,6)7/h10-28H,1-9H3
• InChIKey: LPYIAABSDTWCCE-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.90
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 70892844) is N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine is CC(C)(C)c1ccc(N(c2cc3c4c(c2)C(C)(C)c2cccc5c2N4c2c(cccc2C3(C)C)C5(C)C)c2ccc3ccccc3c2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is LPYIAABSDTWCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N2/c1-44(2,3)31-21-24-32(25-22-31)48(33-23-20-29-14-10-11-15-30(29)26-33)34-27-39-43-40(28-34)47(8,9)38-19-13-17-36-42(38)49(43)41-35(45(36,4)5)16-12-18-37(41)46(39,6)7/h10-28H,1-9H3.

What are the key properties of N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine?

N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 638.90 g/mol, XLogP of 12.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 70892844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).