2-phenyl-9-[10-(9-phenylcarbazol-1-yl)benzo[c]carbazol-7-yl]-7-pyridin-4-yl-5a,6-dihydrothieno[2,3-f]quinazoline

C55H35N5S — CID 137262039

About 2-phenyl-9-[10-(9-phenylcarbazol-1-yl)benzo[c]carbazol-7-yl]-7-pyridin-4-yl-5a,6-dihydrothieno[2,3-f]quinazoline

2-phenyl-9-[10-(9-phenylcarbazol-1-yl)benzo[c]carbazol-7-yl]-7-pyridin-4-yl-5a,6-dihydrothieno[2,3-f]quinazoline (PubChem CID 137262039) has the molecular formula C55H35N5S and a molecular weight of 797.99 g/mol. Its IUPAC name is 2-phenyl-9-[10-(9-phenylcarbazol-1-yl)benzo[c]carbazol-7-yl]-7-pyridin-4-yl-5a,6-dihydrothieno[2,3-f]quinazoline.

Molecular Properties

• Compound Name: 2-phenyl-9-[10-(9-phenylcarbazol-1-yl)benzo[c]carbazol-7-yl]-7-pyridin-4-yl-5a,6-dihydrothieno[2,3-f]quinazoline
• PubChem CID: 137262039
• Molecular Formula: C55H35N5S
• Molecular Weight: 797.99 g/mol
• Exact Mass: 797.26
• IUPAC Name: 2-phenyl-9-[10-(9-phenylcarbazol-1-yl)benzo[c]carbazol-7-yl]-7-pyridin-4-yl-5a,6-dihydrothieno[2,3-f]quinazoline
• SMILES: C1=CC2NC(c3ccncc3)=NC(n3c4ccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)cc4c4c5ccccc5ccc43)=C2c2sc(-c3ccccc3)cc21
• InChI: InChI=1S/C55H35N5S/c1-3-13-35(14-4-1)49-33-38-22-25-45-51(53(38)61-49)55(58-54(57-45)36-28-30-56-31-29-36)60-47-26-24-37(32-44(47)50-40-17-8-7-12-34(40)23-27-48(50)60)41-19-11-20-43-42-18-9-10-21-46(42)59(52(41)43)39-15-5-2-6-16-39/h1-33,45H,(H,57,58)
• InChIKey: WORKZFZVCMSEIL-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 47.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.99
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[10-(9-phenylcarbazol-1-yl)benzo[c]carbazol-7-yl]-7-pyridin-4-yl-5a,6-dihydrothieno[2,3-f]quinazoline?

The IUPAC name of 2-phenyl-9-[10-(9-phenylcarbazol-1-yl)benzo[c]carbazol-7-yl]-7-pyridin-4-yl-5a,6-dihydrothieno[2,3-f]quinazoline (CID 137262039) is 2-phenyl-9-[10-(9-phenylcarbazol-1-yl)benzo[c]carbazol-7-yl]-7-pyridin-4-yl-5a,6-dihydrothieno[2,3-f]quinazoline.

What is the SMILES notation for 2-phenyl-9-[10-(9-phenylcarbazol-1-yl)benzo[c]carbazol-7-yl]-7-pyridin-4-yl-5a,6-dihydrothieno[2,3-f]quinazoline?

The canonical SMILES for 2-phenyl-9-[10-(9-phenylcarbazol-1-yl)benzo[c]carbazol-7-yl]-7-pyridin-4-yl-5a,6-dihydrothieno[2,3-f]quinazoline is C1=CC2NC(c3ccncc3)=NC(n3c4ccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)cc4c4c5ccccc5ccc43)=C2c2sc(-c3ccccc3)cc21.

What is the InChIKey of 2-phenyl-9-[10-(9-phenylcarbazol-1-yl)benzo[c]carbazol-7-yl]-7-pyridin-4-yl-5a,6-dihydrothieno[2,3-f]quinazoline?

The InChIKey is WORKZFZVCMSEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N5S/c1-3-13-35(14-4-1)49-33-38-22-25-45-51(53(38)61-49)55(58-54(57-45)36-28-30-56-31-29-36)60-47-26-24-37(32-44(47)50-40-17-8-7-12-34(40)23-27-48(50)60)41-19-11-20-43-42-18-9-10-21-46(42)59(52(41)43)39-15-5-2-6-16-39/h1-33,45H,(H,57,58).

What are the key properties of 2-phenyl-9-[10-(9-phenylcarbazol-1-yl)benzo[c]carbazol-7-yl]-7-pyridin-4-yl-5a,6-dihydrothieno[2,3-f]quinazoline?

2-phenyl-9-[10-(9-phenylcarbazol-1-yl)benzo[c]carbazol-7-yl]-7-pyridin-4-yl-5a,6-dihydrothieno[2,3-f]quinazoline has a molecular weight of 797.99 g/mol, XLogP of 13.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[10-(9-phenylcarbazol-1-yl)benzo[c]carbazol-7-yl]-7-pyridin-4-yl-5a,6-dihydrothieno[2,3-f]quinazoline is sourced from PubChem (CID 137262039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).