3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne

C144H181N5 — CID 157441387

IUPAC3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne
SMILESCC#Cc1ccc2c(c1)c1cc(C#CC)ccc1n2CCCCCCCCCCCCCC.CCCCCCCCCCCCCCn1c2ccc3cc2c2cc(ccc21)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#C3
InChIInChI=1S/C112H140N4.C32H41N/c1-5-9-13-17-21-25-29-33-37-41-45-49-77-113-105-69-61-89-53-55-91-63-71-107-99(83-91)101-85-93(65-73-109(101)114(107)78-50-46-42-38-34-30-26-22-18-14-10-6-2)57-59-95-67-75-111-103(87-95)104-88-96(68-76-112(104)116(111)80-52-48-44-40-36-32-28-24-20-16-12-8-4)60-58-94-66-74-110-102(86-94)100-84-92(56-54-90-62-70-106(113)98(82-90)97(105)81-89)64-72-108(100)115(110)79-51-47-43-39-35-31-27-23-19-15-11-7-3;1-4-7-8-9-10-11-12-13-14-15-16-17-24-33-31-22-20-27(18-5-2)25-29(31)30-26-28(19-6-3)21-23-32(30)33/h61-76,81-88H,5-52,77-80H2,1-4H3;20-23,25-26H,4,7-17,24H2,1-3H3
InChIKeyBRSIESJEJYKGCF-UHFFFAOYSA-N
MW1982.07 g/mol
LogP42.07
Rot. Bonds65

About 3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne

3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne (PubChem CID 157441387) has the molecular formula C144H181N5 and a molecular weight of 1982.07 g/mol. Its IUPAC name is 3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne.

Molecular Properties

Compound Name3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne
PubChem CID157441387
Molecular FormulaC144H181N5
Molecular Weight1982.07 g/mol
Exact Mass1980.43
IUPAC Name3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne
SMILESCC#Cc1ccc2c(c1)c1cc(C#CC)ccc1n2CCCCCCCCCCCCCC.CCCCCCCCCCCCCCn1c2ccc3cc2c2cc(ccc21)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#C3
InChIInChI=1S/C112H140N4.C32H41N/c1-5-9-13-17-21-25-29-33-37-41-45-49-77-113-105-69-61-89-53-55-91-63-71-107-99(83-91)101-85-93(65-73-109(101)114(107)78-50-46-42-38-34-30-26-22-18-14-10-6-2)57-59-95-67-75-111-103(87-95)104-88-96(68-76-112(104)116(111)80-52-48-44-40-36-32-28-24-20-16-12-8-4)60-58-94-66-74-110-102(86-94)100-84-92(56-54-90-62-70-106(113)98(82-90)97(105)81-89)64-72-108(100)115(110)79-51-47-43-39-35-31-27-23-19-15-11-7-3;1-4-7-8-9-10-11-12-13-14-15-16-17-24-33-31-22-20-27(18-5-2)25-29(31)30-26-28(19-6-3)21-23-32(30)33/h61-76,81-88H,5-52,77-80H2,1-4H3;20-23,25-26H,4,7-17,24H2,1-3H3
InChIKeyBRSIESJEJYKGCF-UHFFFAOYSA-N
XLogP42.07
TPSA24.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds65
Heavy Atoms149
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001982.07
LogP ≤ 542.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne with MolForge

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Related Compounds

9-[[4-(1,2,3,4-Tetrahydrocarbazol-9-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazole
CID 71578978
2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 118283203
9-(4-Carbazol-9-ylbutyl)carbazole
CID 316311
Tris(4-carbazoyl-9-ylphenyl)amine
CID 9962045
4,4'-Bis(9H-carbazol-9-yl)biphenyl
CID 11248716
2,2'-Di(9H-carbazol-9-yl)biphenyl
CID 12046749
9,9'-Diethyl-9H,9'H-3,3'-bicarbazole
CID 12218945
4,4'-Bis(9-carbazolyl)-2,2'-dimethylbiphenyl
CID 22020378
2,2'-Bis(4-(carbazol-9-yl)phenyl)-biphenyl
CID 57935312
4,4'-Bis(3,6-di-tert-butyl-9h-carbazol-9-yl)-1,1'-biphenyl
CID 59399845
Bis(3,5-di(9H-carbazol-9-yl)phenyl)diphenylsilane
CID 59770816
9,9',9''-Triphenyl-9H,9'H,9''H-3,3':6',3''-tercarbazole
CID 68185634

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne?
The IUPAC name of 3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne (CID 157441387) is 3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne.
What is the SMILES notation for 3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne?
The canonical SMILES for 3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne is CC#Cc1ccc2c(c1)c1cc(C#CC)ccc1n2CCCCCCCCCCCCCC.CCCCCCCCCCCCCCn1c2ccc3cc2c2cc(ccc21)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCCCCCC)C#C3.
What is the InChIKey of 3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne?
The InChIKey is BRSIESJEJYKGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H140N4.C32H41N/c1-5-9-13-17-21-25-29-33-37-41-45-49-77-113-105-69-61-89-53-55-91-63-71-107-99(83-91)101-85-93(65-73-109(101)114(107)78-50-46-42-38-34-30-26-22-18-14-10-6-2)57-59-95-67-75-111-103(87-95)104-88-96(68-76-112(104)116(111)80-52-48-44-40-36-32-28-24-20-16-12-8-4)60-58-94-66-74-110-102(86-94)100-84-92(56-54-90-62-70-106(113)98(82-90)97(105)81-89)64-72-108(100)115(110)79-51-47-43-39-35-31-27-23-19-15-11-7-3;1-4-7-8-9-10-11-12-13-14-15-16-17-24-33-31-22-20-27(18-5-2)25-29(31)30-26-28(19-6-3)21-23-32(30)33/h61-76,81-88H,5-52,77-80H2,1-4H3;20-23,25-26H,4,7-17,24H2,1-3H3.
What are the key properties of 3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne?
3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne has a molecular weight of 1982.07 g/mol, XLogP of 42.07, 65 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(prop-1-ynyl)-9-tetradecylcarbazole;50,52,55,58-tetra(tetradecyl)-50,52,55,58-tetrazatridecacyclo[43.3.1.12,6.13,48.19,13.112,15.114,18.121,25.124,27.126,30.133,37.136,39.138,42]hexaconta-1(48),2,4,6(60),9(59),10,12,14,16,18(57),21(56),22,24,26,28,30(54),33(53),34,36,38,40,42(51),45(49),46-tetracosaen-7,19,31,43-tetrayne is sourced from PubChem (CID 157441387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).