9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole

C45H30N4S2 — CID 163513033

IUPAC9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole
SMILESc1ccc(-c2cccc3c4ccccc4n(C4=NC(c5ccc6c(c5)sc5c6ccc6c7ccccc7sc65)NC(c5ccccc5)N4)c23)cc1
InChIInChI=1S/C45H30N4S2/c1-3-12-27(13-4-1)30-18-11-19-34-31-16-7-9-20-37(31)49(40(30)34)45-47-43(28-14-5-2-6-15-28)46-44(48-45)29-22-23-33-36-25-24-35-32-17-8-10-21-38(32)50-41(35)42(36)51-39(33)26-29/h1-26,43-44,46H,(H,47,48)
InChIKeyDEIBEOSCOULPAT-UHFFFAOYSA-N
MW690.90 g/mol
LogP11.99
Rot. Bonds3

About 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole

9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole (PubChem CID 163513033) has the molecular formula C45H30N4S2 and a molecular weight of 690.90 g/mol. Its IUPAC name is 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole.

Molecular Properties

Compound Name9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole
PubChem CID163513033
Molecular FormulaC45H30N4S2
Molecular Weight690.90 g/mol
Exact Mass690.19
IUPAC Name9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole
SMILESc1ccc(-c2cccc3c4ccccc4n(C4=NC(c5ccc6c(c5)sc5c6ccc6c7ccccc7sc65)NC(c5ccccc5)N4)c23)cc1
InChIInChI=1S/C45H30N4S2/c1-3-12-27(13-4-1)30-18-11-19-34-31-16-7-9-20-37(31)49(40(30)34)45-47-43(28-14-5-2-6-15-28)46-44(48-45)29-22-23-33-36-25-24-35-32-17-8-10-21-38(32)50-41(35)42(36)51-39(33)26-29/h1-26,43-44,46H,(H,47,48)
InChIKeyDEIBEOSCOULPAT-UHFFFAOYSA-N
XLogP11.99
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.90
LogP ≤ 511.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole with MolForge

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Related Compounds

9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole
CID 163869835
12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 145085099
12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 170129661
11-phenyl-12-[2-phenyl-4-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]indolo[2,3-a]carbazole
CID 174276849
9-[8-[8-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)dibenzothiophen-4-yl]dibenzothiophen-3-yl]carbazole
CID 166962316
12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 129276668
11-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-5-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 118398709
12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165068336
9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole
CID 166962552
1-dibenzothiophen-3-yl-9-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]carbazole
CID 166037126
24-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 145080034
12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 137162761

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole?
The IUPAC name of 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole (CID 163513033) is 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole.
What is the SMILES notation for 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole?
The canonical SMILES for 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole is c1ccc(-c2cccc3c4ccccc4n(C4=NC(c5ccc6c(c5)sc5c6ccc6c7ccccc7sc65)NC(c5ccccc5)N4)c23)cc1.
What is the InChIKey of 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole?
The InChIKey is DEIBEOSCOULPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4S2/c1-3-12-27(13-4-1)30-18-11-19-34-31-16-7-9-20-37(31)49(40(30)34)45-47-43(28-14-5-2-6-15-28)46-44(48-45)29-22-23-33-36-25-24-35-32-17-8-10-21-38(32)50-41(35)42(36)51-39(33)26-29/h1-26,43-44,46H,(H,47,48).
What are the key properties of 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole?
9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole has a molecular weight of 690.90 g/mol, XLogP of 11.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole is sourced from PubChem (CID 163513033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).