9-(7-bromo-9,9,10,10-tetramethylanthracen-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C42H33BrN2 — CID 153445556

About 9-(7-bromo-9,9,10,10-tetramethylanthracen-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-(7-bromo-9,9,10,10-tetramethylanthracen-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 153445556) has the molecular formula C42H33BrN2 and a molecular weight of 645.64 g/mol. Its IUPAC name is 9-(7-bromo-9,9,10,10-tetramethylanthracen-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-(7-bromo-9,9,10,10-tetramethylanthracen-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 153445556
• Molecular Formula: C42H33BrN2
• Molecular Weight: 645.64 g/mol
• Exact Mass: 644.18
• IUPAC Name: 9-(7-bromo-9,9,10,10-tetramethylanthracen-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: CC1(C)c2ccc(Br)cc2C(C)(C)c2cc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)ccc21
• InChI: InChI=1S/C42H33BrN2/c1-41(2)31-20-18-26(43)24-33(31)42(3,4)34-25-28(19-21-32(34)41)45-36-17-11-9-15-30(36)40-38(45)23-22-37-39(40)29-14-8-10-16-35(29)44(37)27-12-6-5-7-13-27/h5-25H,1-4H3
• InChIKey: TUFVQXSCNKKCCJ-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.64
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-(7-bromo-9,9,10,10-tetramethylanthracen-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 9-(7-bromo-9,9,10,10-tetramethylanthracen-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 153445556) is 9-(7-bromo-9,9,10,10-tetramethylanthracen-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 9-(7-bromo-9,9,10,10-tetramethylanthracen-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 9-(7-bromo-9,9,10,10-tetramethylanthracen-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC1(C)c2ccc(Br)cc2C(C)(C)c2cc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)ccc21.

What is the InChIKey of 9-(7-bromo-9,9,10,10-tetramethylanthracen-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is TUFVQXSCNKKCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33BrN2/c1-41(2)31-20-18-26(43)24-33(31)42(3,4)34-25-28(19-21-32(34)41)45-36-17-11-9-15-30(36)40-38(45)23-22-37-39(40)29-14-8-10-16-35(29)44(37)27-12-6-5-7-13-27/h5-25H,1-4H3.

What are the key properties of 9-(7-bromo-9,9,10,10-tetramethylanthracen-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

9-(7-bromo-9,9,10,10-tetramethylanthracen-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 645.64 g/mol, XLogP of 11.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(7-bromo-9,9,10,10-tetramethylanthracen-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 153445556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).