16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene

C44H24N4S — CID 118616201

IUPAC16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4ccc5c(c4)c4c6sc7ccccc7c6cc6c7nc8ccccc8nc7n5c64)cc32)cc1
InChIInChI=1S/C44H24N4S/c1-2-10-27(11-3-1)47-36-16-8-4-12-28(36)29-20-18-26(23-38(29)47)25-19-21-37-32(22-25)40-42-33(24-31-30-13-5-9-17-39(30)49-43(31)40)41-44(48(37)42)46-35-15-7-6-14-34(35)45-41/h1-24H
InChIKeyUBUHTSXZGMTOOU-UHFFFAOYSA-N
MW640.77 g/mol
LogP11.91
Rot. Bonds2

About 16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene

16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene (PubChem CID 118616201) has the molecular formula C44H24N4S and a molecular weight of 640.77 g/mol. Its IUPAC name is 16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
PubChem CID118616201
Molecular FormulaC44H24N4S
Molecular Weight640.77 g/mol
Exact Mass640.17
IUPAC Name16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4ccc5c(c4)c4c6sc7ccccc7c6cc6c7nc8ccccc8nc7n5c64)cc32)cc1
InChIInChI=1S/C44H24N4S/c1-2-10-27(11-3-1)47-36-16-8-4-12-28(36)29-20-18-26(23-38(29)47)25-19-21-37-32(22-25)40-42-33(24-31-30-13-5-9-17-39(30)49-43(31)40)41-44(48(37)42)46-35-15-7-6-14-34(35)45-41/h1-24H
InChIKeyUBUHTSXZGMTOOU-UHFFFAOYSA-N
XLogP11.91
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene with MolForge

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Related Compounds

24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[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(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
CID 157103134
25-naphthalen-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21(26),22,24-tetradecaene;23-(9-phenylcarbazol-3-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21(26),22,24-tetradecaene;15-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene
CID 158928332
14-dibenzothiophen-2-yl-25-phenyl-1,3,10,25-tetrazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19,21,23,27-tetradecaene
CID 129274547
16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
CID 118616199
21-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaene
CID 126577832
22-(9-phenylcarbazol-3-yl)-3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaene
CID 126577807
21-(7-phenylbenzo[g]carbazol-9-yl)-3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaene
CID 126577794
16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
CID 129092566
7-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4(9),5,7,10,13,15,17,19,22,24,26,28-tetradecaene
CID 129092639
14-(9-methylcarbazol-3-yl)-26-phenyl-1,3,10,26-tetrazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene
CID 134386623
15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
CID 118616023
14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene
CID 134552227

Frequently Asked Questions

What is the IUPAC name of 16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
The IUPAC name of 16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene (CID 118616201) is 16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene.
What is the SMILES notation for 16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
The canonical SMILES for 16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene is c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c(c4)c4c6sc7ccccc7c6cc6c7nc8ccccc8nc7n5c64)cc32)cc1.
What is the InChIKey of 16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
The InChIKey is UBUHTSXZGMTOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4S/c1-2-10-27(11-3-1)47-36-16-8-4-12-28(36)29-20-18-26(23-38(29)47)25-19-21-37-32(22-25)40-42-33(24-31-30-13-5-9-17-39(30)49-43(31)40)41-44(48(37)42)46-35-15-7-6-14-34(35)45-41/h1-24H.
What are the key properties of 16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene has a molecular weight of 640.77 g/mol, XLogP of 11.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene is sourced from PubChem (CID 118616201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).