8,8-dimethyl-5-(9-phenylcarbazol-3-yl)-15-pyrimidin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene

C38H27N5 — CID 140703635

About 8,8-dimethyl-5-(9-phenylcarbazol-3-yl)-15-pyrimidin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene

8,8-dimethyl-5-(9-phenylcarbazol-3-yl)-15-pyrimidin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene (PubChem CID 140703635) has the molecular formula C38H27N5 and a molecular weight of 553.67 g/mol. Its IUPAC name is 8,8-dimethyl-5-(9-phenylcarbazol-3-yl)-15-pyrimidin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene.

Molecular Properties

• Compound Name: 8,8-dimethyl-5-(9-phenylcarbazol-3-yl)-15-pyrimidin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
• PubChem CID: 140703635
• Molecular Formula: C38H27N5
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.23
• IUPAC Name: 8,8-dimethyl-5-(9-phenylcarbazol-3-yl)-15-pyrimidin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
• SMILES: CC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2-n2c(-c3ccncn3)nc3cccc1c32
• InChI: InChI=1S/C38H27N5/c1-38(2)29-12-8-13-31-36(29)43(37(41-31)32-19-20-39-23-40-32)35-18-16-25(22-30(35)38)24-15-17-34-28(21-24)27-11-6-7-14-33(27)42(34)26-9-4-3-5-10-26/h3-23H,1-2H3
• InChIKey: VQWLYBFIBRFJKM-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-(9-phenylcarbazol-3-yl)-15-pyrimidin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?

The IUPAC name of 8,8-dimethyl-5-(9-phenylcarbazol-3-yl)-15-pyrimidin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene (CID 140703635) is 8,8-dimethyl-5-(9-phenylcarbazol-3-yl)-15-pyrimidin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene.

What is the SMILES notation for 8,8-dimethyl-5-(9-phenylcarbazol-3-yl)-15-pyrimidin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?

The canonical SMILES for 8,8-dimethyl-5-(9-phenylcarbazol-3-yl)-15-pyrimidin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene is CC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2-n2c(-c3ccncn3)nc3cccc1c32.

What is the InChIKey of 8,8-dimethyl-5-(9-phenylcarbazol-3-yl)-15-pyrimidin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?

The InChIKey is VQWLYBFIBRFJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N5/c1-38(2)29-12-8-13-31-36(29)43(37(41-31)32-19-20-39-23-40-32)35-18-16-25(22-30(35)38)24-15-17-34-28(21-24)27-11-6-7-14-33(27)42(34)26-9-4-3-5-10-26/h3-23H,1-2H3.

What are the key properties of 8,8-dimethyl-5-(9-phenylcarbazol-3-yl)-15-pyrimidin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?

8,8-dimethyl-5-(9-phenylcarbazol-3-yl)-15-pyrimidin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene has a molecular weight of 553.67 g/mol, XLogP of 8.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-dimethyl-5-(9-phenylcarbazol-3-yl)-15-pyrimidin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene is sourced from PubChem (CID 140703635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).