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

C44H24N4S — CID 129274547

IUPAC14-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
SMILESc1ccc(-n2c3ccccc3c3c4c5cc(-c6ccc7sc8ccccc8c7c6)cc6c7nc8ccccc8nc7n(c4ccc32)c65)cc1
InChIInChI=1S/C44H24N4S/c1-2-10-27(11-3-1)47-35-16-8-4-13-29(35)40-36(47)19-20-37-41(40)31-23-26(25-18-21-39-30(22-25)28-12-5-9-17-38(28)49-39)24-32-42-44(48(37)43(31)32)46-34-15-7-6-14-33(34)45-42/h1-24H
InChIKeyYHFRTHBUKKYPPT-UHFFFAOYSA-N
MW640.77 g/mol
LogP11.91
Rot. Bonds2

About 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

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 (PubChem CID 129274547) has the molecular formula C44H24N4S and a molecular weight of 640.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID129274547
Molecular FormulaC44H24N4S
Molecular Weight640.77 g/mol
Exact Mass640.17
IUPAC Name14-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
SMILESc1ccc(-n2c3ccccc3c3c4c5cc(-c6ccc7sc8ccccc8c7c6)cc6c7nc8ccccc8nc7n(c4ccc32)c65)cc1
InChIInChI=1S/C44H24N4S/c1-2-10-27(11-3-1)47-35-16-8-4-13-29(35)40-36(47)19-20-37-41(40)31-23-26(25-18-21-39-30(22-25)28-12-5-9-17-38(28)49-39)24-32-42-44(48(37)43(31)32)46-34-15-7-6-14-33(34)45-42/h1-24H
InChIKeyYHFRTHBUKKYPPT-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 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 with MolForge

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Related Compounds

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CID 118616201
29-phenyl-1,3,10,29-tetrazanonacyclo[18.13.1.02,11.04,9.012,34.014,19.021,33.022,30.023,28]tetratriaconta-2,4,6,8,10,12,14,16,18,20(34),21(33),22(30),23,25,27,31-hexadecaene
CID 118930871
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
10-phenyl-33-thia-10,15,22-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene
CID 140956749
14-(9-phenylcarbazol-3-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
CID 126577980
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
7-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122599828
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
14-(9-phenylcarbazol-3-yl)-1,18,25-triazaheptacyclo[14.10.1.02,11.03,8.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17,19,21,23,25-tridecaene
CID 126577968
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439
25-(9-phenylcarbazol-2-yl)-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 129274548
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3c4c5cc(-c6ccc7sc8ccccc8c7c6)cc6c7nc8ccccc8nc7n(c4ccc32)c65)cc1.
What is the InChIKey of 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?
The InChIKey is YHFRTHBUKKYPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4S/c1-2-10-27(11-3-1)47-35-16-8-4-13-29(35)40-36(47)19-20-37-41(40)31-23-26(25-18-21-39-30(22-25)28-12-5-9-17-38(28)49-39)24-32-42-44(48(37)43(31)32)46-34-15-7-6-14-33(34)45-42/h1-24H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 129274547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).