4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C29H21N3S — CID 130266224

IUPAC4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC(C)c1nc(-n2c3ccccc3c3c4ccccc4ccc32)c2sc3ccccc3c2n1
InChIInChI=1S/C29H21N3S/c1-17(2)28-30-26-21-12-6-8-14-24(21)33-27(26)29(31-28)32-22-13-7-5-11-20(22)25-19-10-4-3-9-18(19)15-16-23(25)32/h3-17H,1-2H3
InChIKeyIIYLXBQYQCTHPC-UHFFFAOYSA-N
MW443.58 g/mol
LogP8.22
Rot. Bonds2

About 4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine

4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130266224) has the molecular formula C29H21N3S and a molecular weight of 443.58 g/mol. Its IUPAC name is 4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID130266224
Molecular FormulaC29H21N3S
Molecular Weight443.58 g/mol
Exact Mass443.15
IUPAC Name4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC(C)c1nc(-n2c3ccccc3c3c4ccccc4ccc32)c2sc3ccccc3c2n1
InChIInChI=1S/C29H21N3S/c1-17(2)28-30-26-21-12-6-8-14-24(21)33-27(26)29(31-28)32-22-13-7-5-11-20(22)25-19-10-4-3-9-18(19)15-16-23(25)32/h3-17H,1-2H3
InChIKeyIIYLXBQYQCTHPC-UHFFFAOYSA-N
XLogP8.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzo[c]carbazol-7-yl-2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258307
2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 163901733
4-benzo[c]carbazol-7-yl-2-(12,27-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130259445
2-benzo[c]carbazol-7-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849685
2-benzo[c]carbazol-7-yl-4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258335
2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154597902
4-benzo[c]carbazol-7-yl-2-[21-methyl-20-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3,19-diazahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1(22),2(10),4,6,8,11,13,15,17,20-decaen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138751996
2-benzo[c]carbazol-7-yl-4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzofuro[3,2-d]pyrimidine;2-benzo[c]carbazol-7-yl-4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160630171
2-benzo[c]carbazol-7-yl-4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-carbazol-9-yl-4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 159606149
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
4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134575225
2-benzo[c]carbazol-7-yl-4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157103090

Frequently Asked Questions

What is the IUPAC name of 4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 130266224) is 4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine is CC(C)c1nc(-n2c3ccccc3c3c4ccccc4ccc32)c2sc3ccccc3c2n1.
What is the InChIKey of 4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is IIYLXBQYQCTHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3S/c1-17(2)28-30-26-21-12-6-8-14-24(21)33-27(26)29(31-28)32-22-13-7-5-11-20(22)25-19-10-4-3-9-18(19)15-16-23(25)32/h3-17H,1-2H3.
What are the key properties of 4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 443.58 g/mol, XLogP of 8.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[c]carbazol-7-yl-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130266224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).