12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C47H33N — CID 163454620

About 12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163454620) has the molecular formula C47H33N and a molecular weight of 611.79 g/mol. Its IUPAC name is 12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 163454620
• Molecular Formula: C47H33N
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.26
• IUPAC Name: 12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: Cc1ccc2c(c1)C(c1ccccc1)C1C=CC=CC1=C2c1ccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc1
• InChI: InChI=1S/C47H33N/c1-30-19-26-40-41(29-30)45(33-13-3-2-4-14-33)39-18-10-9-17-38(39)44(40)34-20-24-35(25-21-34)48-42-27-22-31-11-5-7-15-36(31)46(42)47-37-16-8-6-12-32(37)23-28-43(47)48/h2-29,39,45H,1H3
• InChIKey: BJJTVFSJEMPXRN-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163454620) is 12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is Cc1ccc2c(c1)C(c1ccccc1)C1C=CC=CC1=C2c1ccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc1.

What is the InChIKey of 12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is BJJTVFSJEMPXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N/c1-30-19-26-40-41(29-30)45(33-13-3-2-4-14-33)39-18-10-9-17-38(39)44(40)34-20-24-35(25-21-34)48-42-27-22-31-11-5-7-15-36(31)46(42)47-37-16-8-6-12-32(37)23-28-43(47)48/h2-29,39,45H,1H3.

What are the key properties of 12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 611.79 g/mol, XLogP of 12.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(6-methyl-10-phenyl-4a,10-dihydroanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163454620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).