28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C54H30N4OS — CID 131979475

IUPAC28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6c7ccccc7ccc6c6c7ccccc7c7c8ccccc8oc7c65)nc5sc6ccccc6c45)cc32)cc1
InChIInChI=1S/C54H30N4OS/c1-2-15-33(16-3-1)57-42-23-11-8-18-35(42)36-28-27-32(30-43(36)57)49-48-40-22-10-13-25-45(40)60-53(48)56-54(55-49)58-50-34-17-5-4-14-31(34)26-29-41(50)46-37-19-6-7-20-38(37)47-39-21-9-12-24-44(39)59-52(47)51(46)58/h1-30H
InChIKeyNAYMJVIDOBUROI-UHFFFAOYSA-N
MW782.93 g/mol
LogP14.91
Rot. Bonds3

About 28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 131979475) has the molecular formula C54H30N4OS and a molecular weight of 782.93 g/mol. Its IUPAC name is 28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
PubChem CID131979475
Molecular FormulaC54H30N4OS
Molecular Weight782.93 g/mol
Exact Mass782.21
IUPAC Name28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6c7ccccc7ccc6c6c7ccccc7c7c8ccccc8oc7c65)nc5sc6ccccc6c45)cc32)cc1
InChIInChI=1S/C54H30N4OS/c1-2-15-33(16-3-1)57-42-23-11-8-18-35(42)36-28-27-32(30-43(36)57)49-48-40-22-10-13-25-45(40)60-53(48)56-54(55-49)58-50-34-17-5-4-14-31(34)26-29-41(50)46-37-19-6-7-20-38(37)47-39-21-9-12-24-44(39)59-52(47)51(46)58/h1-30H
InChIKeyNAYMJVIDOBUROI-UHFFFAOYSA-N
XLogP14.91
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.93
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 131979475) is 28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is c1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6c7ccccc7ccc6c6c7ccccc7c7c8ccccc8oc7c65)nc5sc6ccccc6c45)cc32)cc1.
What is the InChIKey of 28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The InChIKey is NAYMJVIDOBUROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4OS/c1-2-15-33(16-3-1)57-42-23-11-8-18-35(42)36-28-27-32(30-43(36)57)49-48-40-22-10-13-25-45(40)60-53(48)56-54(55-49)58-50-34-17-5-4-14-31(34)26-29-41(50)46-37-19-6-7-20-38(37)47-39-21-9-12-24-44(39)59-52(47)51(46)58/h1-30H.
What are the key properties of 28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 782.93 g/mol, XLogP of 14.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 28-[4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 131979475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).