7-[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 129128202

IUPAC7-[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-c4cccc5c4sc4c6c7ccccc7oc6c6nc7ccccc7n6c54)ccc32)cc1
InChIInChI=1S/C53H30N4OS/c1-2-13-33(14-3-1)55-41-20-8-4-15-34(41)38-29-31(25-27-43(38)55)32-26-28-44-39(30-32)35-16-5-9-21-42(35)56(44)46-23-12-18-37-49-52(59-51(37)46)48-36-17-6-11-24-47(36)58-50(48)53-54-40-19-7-10-22-45(40)57(49)53/h1-30H
InChIKeyYJLYZEACHCPMTF-UHFFFAOYSA-N
MW770.92 g/mol
LogP14.62
Rot. Bonds3

About 7-[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

7-[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 129128202) has the molecular formula C53H30N4OS and a molecular weight of 770.92 g/mol. Its IUPAC name is 7-[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 Name7-[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 CID129128202
Molecular FormulaC53H30N4OS
Molecular Weight770.92 g/mol
Exact Mass770.21
IUPAC Name7-[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-c4cccc5c4sc4c6c7ccccc7oc6c6nc7ccccc7n6c54)ccc32)cc1
InChIInChI=1S/C53H30N4OS/c1-2-13-33(14-3-1)55-41-20-8-4-15-34(41)38-29-31(25-27-43(38)55)32-26-28-44-39(30-32)35-16-5-9-21-42(35)56(44)46-23-12-18-37-49-52(59-51(37)46)48-36-17-6-11-24-47(36)58-50(48)53-54-40-19-7-10-22-45(40)57(49)53/h1-30H
InChIKeyYJLYZEACHCPMTF-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 7-[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 7-[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 7-[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 129128202) is 7-[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 7-[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 7-[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-c4cccc5c4sc4c6c7ccccc7oc6c6nc7ccccc7n6c54)ccc32)cc1.
What is the InChIKey of 7-[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 YJLYZEACHCPMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N4OS/c1-2-13-33(14-3-1)55-41-20-8-4-15-34(41)38-29-31(25-27-43(38)55)32-26-28-44-39(30-32)35-16-5-9-21-42(35)56(44)46-23-12-18-37-49-52(59-51(37)46)48-36-17-6-11-24-47(36)58-50(48)53-54-40-19-7-10-22-45(40)57(49)53/h1-30H.
What are the key properties of 7-[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?
7-[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 7-[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 129128202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).