N-[4-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[3-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)-9H-fluoren-2-amine

C97H58N4O4S — CID 163974022

About N-[4-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[3-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)-9H-fluoren-2-amine

N-[4-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[3-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)-9H-fluoren-2-amine (PubChem CID 163974022) has the molecular formula C97H58N4O4S and a molecular weight of 1375.62 g/mol. Its IUPAC name is N-[4-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[3-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)-9H-fluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[3-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)-9H-fluoren-2-amine
• PubChem CID: 163974022
• Molecular Formula: C97H58N4O4S
• Molecular Weight: 1375.62 g/mol
• Exact Mass: 1374.42
• IUPAC Name: N-[4-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[3-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)-9H-fluoren-2-amine
• SMILES: c1ccc(-c2cccc(N(c3ccc(-c4ccc5c6cccc7c6n6c5c4Oc4cccc(c4-6)O7)cc3)c3ccc4sc5ccccc5c4c3)c2)cc1.c1ccc(-c2cccc(N(c3cccc(-c4ccc5c6cccc7c6n6c5c4Oc4cccc(c4-6)O7)c3)c3ccc4c(c3)Cc3ccccc3-4)c2)cc1
• InChI: InChI=1S/C49H30N2O2.C48H28N2O2S/c1-2-10-30(11-3-1)31-13-6-15-35(27-31)50(37-22-23-39-34(29-37)26-32-12-4-5-17-38(32)39)36-16-7-14-33(28-36)40-24-25-42-41-18-8-19-43-46(41)51-47(42)49(40)53-45-21-9-20-44(52-43)48(45)51;1-2-9-29(10-3-1)31-11-6-12-33(27-31)49(34-23-26-44-39(28-34)36-13-4-5-18-43(36)53-44)32-21-19-30(20-22-32)35-24-25-38-37-14-7-15-40-45(37)50-46(38)48(35)52-42-17-8-16-41(51-40)47(42)50/h1-25,27-29H,26H2;1-28H
• InChIKey: SSMQZPTTZDBYSO-UHFFFAOYSA-N
• XLogP: 27.54
• TPSA: 53.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1375.62
LogP ≤ 5	27.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[3-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)-9H-fluoren-2-amine?

The IUPAC name of N-[4-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[3-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)-9H-fluoren-2-amine (CID 163974022) is N-[4-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[3-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)-9H-fluoren-2-amine.

What is the SMILES notation for N-[4-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[3-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)-9H-fluoren-2-amine?

The canonical SMILES for N-[4-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[3-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)-9H-fluoren-2-amine is c1ccc(-c2cccc(N(c3ccc(-c4ccc5c6cccc7c6n6c5c4Oc4cccc(c4-6)O7)cc3)c3ccc4sc5ccccc5c4c3)c2)cc1.c1ccc(-c2cccc(N(c3cccc(-c4ccc5c6cccc7c6n6c5c4Oc4cccc(c4-6)O7)c3)c3ccc4c(c3)Cc3ccccc3-4)c2)cc1.

What is the InChIKey of N-[4-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[3-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)-9H-fluoren-2-amine?

The InChIKey is SSMQZPTTZDBYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2O2.C48H28N2O2S/c1-2-10-30(11-3-1)31-13-6-15-35(27-31)50(37-22-23-39-34(29-37)26-32-12-4-5-17-38(32)39)36-16-7-14-33(28-36)40-24-25-42-41-18-8-19-43-46(41)51-47(42)49(40)53-45-21-9-20-44(52-43)48(45)51;1-2-9-29(10-3-1)31-11-6-12-33(27-31)49(34-23-26-44-39(28-34)36-13-4-5-18-43(36)53-44)32-21-19-30(20-22-32)35-24-25-38-37-14-7-15-40-45(37)50-46(38)48(35)52-42-17-8-16-41(51-40)47(42)50/h1-25,27-29H,26H2;1-28H.

What are the key properties of N-[4-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[3-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)-9H-fluoren-2-amine?

N-[4-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[3-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)-9H-fluoren-2-amine has a molecular weight of 1375.62 g/mol, XLogP of 27.54, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[3-(8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)-9H-fluoren-2-amine is sourced from PubChem (CID 163974022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).