25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene

C53H30N4OS — CID 129128213

IUPAC25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5nc6c7oc8ccccc8c7c7sc8ccccc8c7n6c5c4)ccc32)cc1
InChIInChI=1S/C53H30N4OS/c1-2-12-33(13-3-1)55-42-18-8-4-14-35(42)39-28-31(22-26-44(39)55)32-23-27-45-40(29-32)36-15-5-9-19-43(36)56(45)34-24-25-41-46(30-34)57-50-38-17-7-11-21-48(38)59-52(50)49-37-16-6-10-20-47(37)58-51(49)53(57)54-41/h1-30H
InChIKeyIIUUGVXLQGDCON-UHFFFAOYSA-N
MW770.92 g/mol
LogP14.62
Rot. Bonds3

About 25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene

25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene (PubChem CID 129128213) has the molecular formula C53H30N4OS and a molecular weight of 770.92 g/mol. Its IUPAC name is 25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene.

Molecular Properties

Compound Name25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene
PubChem CID129128213
Molecular FormulaC53H30N4OS
Molecular Weight770.92 g/mol
Exact Mass770.21
IUPAC Name25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5nc6c7oc8ccccc8c7c7sc8ccccc8c7n6c5c4)ccc32)cc1
InChIInChI=1S/C53H30N4OS/c1-2-12-33(13-3-1)55-42-18-8-4-14-35(42)39-28-31(22-26-44(39)55)32-23-27-45-40(29-32)36-15-5-9-19-43(36)56(45)34-24-25-41-46(30-34)57-50-38-17-7-11-21-48(38)59-52(50)49-37-16-6-10-20-47(37)58-51(49)53(57)54-41/h1-30H
InChIKeyIIUUGVXLQGDCON-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 25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene?
The IUPAC name of 25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene (CID 129128213) is 25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene.
What is the SMILES notation for 25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene?
The canonical SMILES for 25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5nc6c7oc8ccccc8c7c7sc8ccccc8c7n6c5c4)ccc32)cc1.
What is the InChIKey of 25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene?
The InChIKey is IIUUGVXLQGDCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N4OS/c1-2-12-33(13-3-1)55-42-18-8-4-14-35(42)39-28-31(22-26-44(39)55)32-23-27-45-40(29-32)36-15-5-9-19-43(36)56(45)34-24-25-41-46(30-34)57-50-38-17-7-11-21-48(38)59-52(50)49-37-16-6-10-20-47(37)58-51(49)53(57)54-41/h1-30H.
What are the key properties of 25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene?
25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-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 25-[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),3,5,7,11(19),12,14,16,20,22(27),23,25-dodecaene is sourced from PubChem (CID 129128213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).