4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine

C50H27N5S — CID 130258230

IUPAC4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine

SMILESc1ccc2c(c1)ccc1c3cc4c5ccccc5n(-c5nc(-n6c7ccccc7c7ccccc76)c6sc7ccccc7c6n5)c4c4c5ccccc5n(c21)c34

InChIInChI=1S/C50H27N5S/c1-2-14-29-28(13-1)25-26-33-37-27-36-32-17-5-10-22-40(32)55(47(36)43-34-18-6-11-23-41(34)54(45(29)33)46(37)43)50-51-44-35-19-7-12-24-42(35)56-48(44)49(52-50)53-38-20-8-3-15-30(38)31-16-4-9-21-39(31)53/h1-27H

InChIKeyMBVKCUDMFSTGDZ-UHFFFAOYSA-N

MW729.87 g/mol

LogP13.34

Rot. Bonds2

About 4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130258230) has the molecular formula C50H27N5S and a molecular weight of 729.87 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name	4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID	130258230
Molecular Formula	C50H27N5S
Molecular Weight	729.87 g/mol
Exact Mass	729.20
IUPAC Name	4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILES	c1ccc2c(c1)ccc1c3cc4c5ccccc5n(-c5nc(-n6c7ccccc7c7ccccc76)c6sc7ccccc7c6n5)c4c4c5ccccc5n(c21)c34
InChI	InChI=1S/C50H27N5S/c1-2-14-29-28(13-1)25-26-33-37-27-36-32-17-5-10-22-40(32)55(47(36)43-34-18-6-11-23-41(34)54(45(29)33)46(37)43)50-51-44-35-19-7-12-24-42(35)56-48(44)49(52-50)53-38-20-8-3-15-30(38)31-16-4-9-21-39(31)53/h1-27H
InChIKey	MBVKCUDMFSTGDZ-UHFFFAOYSA-N
XLogP	13.34
TPSA	40.05 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.87
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 130258230) is 4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)ccc1c3cc4c5ccccc5n(-c5nc(-n6c7ccccc7c7ccccc76)c6sc7ccccc7c6n5)c4c4c5ccccc5n(c21)c34.

What is the InChIKey of 4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is MBVKCUDMFSTGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N5S/c1-2-14-29-28(13-1)25-26-33-37-27-36-32-17-5-10-22-40(32)55(47(36)43-34-18-6-11-23-41(34)54(45(29)33)46(37)43)50-51-44-35-19-7-12-24-42(35)56-48(44)49(52-50)53-38-20-8-3-15-30(38)31-16-4-9-21-39(31)53/h1-27H.

What are the key properties of 4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine?

4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 729.87 g/mol, XLogP of 13.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130258230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).