16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene

C65H39N3S — CID 156514874

About 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene

16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene (PubChem CID 156514874) has the molecular formula C65H39N3S and a molecular weight of 894.12 g/mol. Its IUPAC name is 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene
• PubChem CID: 156514874
• Molecular Formula: C65H39N3S
• Molecular Weight: 894.12 g/mol
• Exact Mass: 893.29
• IUPAC Name: 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc(-c6ccc(-c7cc8c9ccc%10ccccc%10c9sc8c8nc9cc%10ccccc%10cc9n78)cc6)c6ccccc56)cc4)ccc32)cc1
• InChI: InChI=1S/C65H39N3S/c1-2-15-48(16-3-1)67-59-21-11-10-20-54(59)56-36-47(31-35-60(56)67)40-22-24-42(25-23-40)49-33-34-50(53-19-9-8-18-52(49)53)43-26-28-44(29-27-43)61-39-57-55-32-30-41-12-6-7-17-51(41)63(55)69-64(57)65-66-58-37-45-13-4-5-14-46(45)38-62(58)68(61)65/h1-39H
• InChIKey: AAPHTTNIBHHVOK-UHFFFAOYSA-N
• XLogP: 18.08
• TPSA: 22.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.12
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene?

The IUPAC name of 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene (CID 156514874) is 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene.

What is the SMILES notation for 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene?

The canonical SMILES for 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc(-c6ccc(-c7cc8c9ccc%10ccccc%10c9sc8c8nc9cc%10ccccc%10cc9n78)cc6)c6ccccc56)cc4)ccc32)cc1.

What is the InChIKey of 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene?

The InChIKey is AAPHTTNIBHHVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39N3S/c1-2-15-48(16-3-1)67-59-21-11-10-20-54(59)56-36-47(31-35-60(56)67)40-22-24-42(25-23-40)49-33-34-50(53-19-9-8-18-52(49)53)43-26-28-44(29-27-43)61-39-57-55-32-30-41-12-6-7-17-51(41)63(55)69-64(57)65-66-58-37-45-13-4-5-14-46(45)38-62(58)68(61)65/h1-39H.

What are the key properties of 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene?

16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene has a molecular weight of 894.12 g/mol, XLogP of 18.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene is sourced from PubChem (CID 156514874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).