5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene

C53H30N4OS — CID 129128216

IUPAC5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6c7c8ccccc8oc7c7nc8ccccc8n7c6c5c4)ccc32)cc1
InChIInChI=1S/C53H30N4OS/c1-2-12-33(13-3-1)55-42-18-8-4-14-35(42)38-28-31(22-25-44(38)55)32-23-26-45-39(29-32)36-15-5-9-19-43(36)56(45)34-24-27-48-40(30-34)50-52(59-48)49-37-16-6-11-21-47(37)58-51(49)53-54-41-17-7-10-20-46(41)57(50)53/h1-30H
InChIKeyGSOVRUDHPNXUEV-UHFFFAOYSA-N
MW770.92 g/mol
LogP14.62
Rot. Bonds3

About 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene

5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene (PubChem CID 129128216) has the molecular formula C53H30N4OS and a molecular weight of 770.92 g/mol. Its IUPAC name is 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene.

Molecular Properties

Compound Name5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene
PubChem CID129128216
Molecular FormulaC53H30N4OS
Molecular Weight770.92 g/mol
Exact Mass770.21
IUPAC Name5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6c7c8ccccc8oc7c7nc8ccccc8n7c6c5c4)ccc32)cc1
InChIInChI=1S/C53H30N4OS/c1-2-12-33(13-3-1)55-42-18-8-4-14-35(42)38-28-31(22-25-44(38)55)32-23-26-45-39(29-32)36-15-5-9-19-43(36)56(45)34-24-27-48-40(30-34)50-52(59-48)49-37-16-6-11-21-47(37)58-51(49)53-54-41-17-7-10-20-46(41)57(50)53/h1-30H
InChIKeyGSOVRUDHPNXUEV-UHFFFAOYSA-N
XLogP14.62
TPSA40.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.92
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene?
The IUPAC name of 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene (CID 129128216) is 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene.
What is the SMILES notation for 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene?
The canonical SMILES for 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6c7c8ccccc8oc7c7nc8ccccc8n7c6c5c4)ccc32)cc1.
What is the InChIKey of 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene?
The InChIKey is GSOVRUDHPNXUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N4OS/c1-2-12-33(13-3-1)55-42-18-8-4-14-35(42)38-28-31(22-25-44(38)55)32-23-26-45-39(29-32)36-15-5-9-19-43(36)56(45)34-24-27-48-40(30-34)50-52(59-48)49-37-16-6-11-21-47(37)58-51(49)53-54-41-17-7-10-20-46(41)57(50)53/h1-30H.
What are the key properties of 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene?
5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene has a molecular weight of 770.92 g/mol, XLogP of 14.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-18-oxa-9-thia-1,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-2(10),3(8),4,6,11(19),12,14,16,20,22,24,26-dodecaene is sourced from PubChem (CID 129128216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).