4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline

C58H46N2S — CID 90201389

About 4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline

4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline (PubChem CID 90201389) has the molecular formula C58H46N2S and a molecular weight of 803.09 g/mol. Its IUPAC name is 4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline
• PubChem CID: 90201389
• Molecular Formula: C58H46N2S
• Molecular Weight: 803.09 g/mol
• Exact Mass: 802.34
• IUPAC Name: 4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline
• SMILES: CC1(C)c2ccccc2N2c3ccccc3C(C)(C)c3cc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccc(-c7ccccc7)s6)cc5)cc4)cc1c32
• InChI: InChI=1S/C58H46N2S/c1-57(2)48-19-11-13-21-52(48)60-53-22-14-12-20-49(53)58(3,4)51-38-44(37-50(57)56(51)60)41-25-31-46(32-26-41)59(45-29-23-40(24-30-45)39-15-7-5-8-16-39)47-33-27-43(28-34-47)55-36-35-54(61-55)42-17-9-6-10-18-42/h5-38H,1-4H3
• InChIKey: XOGDYLKHBHASQV-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.09
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline?

The IUPAC name of 4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline (CID 90201389) is 4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline.

What is the SMILES notation for 4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline?

The canonical SMILES for 4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline is CC1(C)c2ccccc2N2c3ccccc3C(C)(C)c3cc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccc(-c7ccccc7)s6)cc5)cc4)cc1c32.

What is the InChIKey of 4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline?

The InChIKey is XOGDYLKHBHASQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N2S/c1-57(2)48-19-11-13-21-52(48)60-53-22-14-12-20-49(53)58(3,4)51-38-44(37-50(57)56(51)60)41-25-31-46(32-26-41)59(45-29-23-40(24-30-45)39-15-7-5-8-16-39)47-33-27-43(28-34-47)55-36-35-54(61-55)42-17-9-6-10-18-42/h5-38H,1-4H3.

What are the key properties of 4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline?

4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline has a molecular weight of 803.09 g/mol, XLogP of 16.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]aniline is sourced from PubChem (CID 90201389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).