7-phenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;12,12,22,22-tetramethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine

C96H70N2 — CID 162053768

About 7-phenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;12,12,22,22-tetramethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine

7-phenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;12,12,22,22-tetramethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine (PubChem CID 162053768) has the molecular formula C96H70N2 and a molecular weight of 1251.63 g/mol. Its IUPAC name is 7-phenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;12,12,22,22-tetramethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine.

Molecular Properties

• Compound Name: 7-phenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;12,12,22,22-tetramethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
• PubChem CID: 162053768
• Molecular Formula: C96H70N2
• Molecular Weight: 1251.63 g/mol
• Exact Mass: 1250.55
• IUPAC Name: 7-phenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;12,12,22,22-tetramethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
• SMILES: CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)-c1c(cc(N(c2ccccc2)c2ccccc2)c2ccccc12)C3(C)C.c1ccc(-c2c3ccccc3c(-c3cccc4c3ccc3c(-c5ccccc5)c5ccccc5cc34)c3ccccc23)cc1
• InChI: InChI=1S/C52H42N2.C44H28/c1-51(2)45-31-39(53(35-19-9-5-10-20-35)36-21-11-6-12-22-36)29-30-40(45)43-32-47-44(33-46(43)51)50-42-28-18-17-27-41(42)49(34-48(50)52(47,3)4)54(37-23-13-7-14-24-37)38-25-15-8-16-26-38;1-3-14-29(15-4-1)42-32-19-8-7-18-31(32)28-41-33-24-13-25-35(34(33)26-27-40(41)42)44-38-22-11-9-20-36(38)43(30-16-5-2-6-17-30)37-21-10-12-23-39(37)44/h5-34H,1-4H3;1-28H
• InChIKey: YYWZVFJIWRZGPV-UHFFFAOYSA-N
• XLogP: 26.85
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.63
LogP ≤ 5	26.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;12,12,22,22-tetramethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine?

The IUPAC name of 7-phenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;12,12,22,22-tetramethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine (CID 162053768) is 7-phenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;12,12,22,22-tetramethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine.

What is the SMILES notation for 7-phenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;12,12,22,22-tetramethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine?

The canonical SMILES for 7-phenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;12,12,22,22-tetramethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)-c1c(cc(N(c2ccccc2)c2ccccc2)c2ccccc12)C3(C)C.c1ccc(-c2c3ccccc3c(-c3cccc4c3ccc3c(-c5ccccc5)c5ccccc5cc34)c3ccccc23)cc1.

What is the InChIKey of 7-phenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;12,12,22,22-tetramethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine?

The InChIKey is YYWZVFJIWRZGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N2.C44H28/c1-51(2)45-31-39(53(35-19-9-5-10-20-35)36-21-11-6-12-22-36)29-30-40(45)43-32-47-44(33-46(43)51)50-42-28-18-17-27-41(42)49(34-48(50)52(47,3)4)54(37-23-13-7-14-24-37)38-25-15-8-16-26-38;1-3-14-29(15-4-1)42-32-19-8-7-18-31(32)28-41-33-24-13-25-35(34(33)26-27-40(41)42)44-38-22-11-9-20-36(38)43(30-16-5-2-6-17-30)37-21-10-12-23-39(37)44/h5-34H,1-4H3;1-28H.

What are the key properties of 7-phenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;12,12,22,22-tetramethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine?

7-phenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;12,12,22,22-tetramethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine has a molecular weight of 1251.63 g/mol, XLogP of 26.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-4-(10-phenylanthracen-9-yl)benzo[a]anthracene;12,12,22,22-tetramethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine is sourced from PubChem (CID 162053768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).