5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline

C68H64ClN3 — CID 176826125

IUPAC5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(-n3c4cccc5c4c4c(cccc43)-c3cccc4cccc-5c34)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2Cl)cc1
InChIInChI=1S/C68H64ClN3/c1-65(2,3)42-25-31-46(32-26-42)70(47-33-27-43(28-34-47)66(4,5)6)59-39-48(40-60(64(59)69)72-55-35-29-44(67(7,8)9)37-53(55)54-38-45(68(10,11)12)30-36-56(54)72)71-57-23-15-21-51-49-19-13-17-41-18-14-20-50(61(41)49)52-22-16-24-58(71)63(52)62(51)57/h13-40H,1-12H3
InChIKeyOVNWHRQYUCRVTQ-UHFFFAOYSA-N
MW958.73 g/mol
LogP19.99
Rot. Bonds5

About 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline

5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline (PubChem CID 176826125) has the molecular formula C68H64ClN3 and a molecular weight of 958.73 g/mol. Its IUPAC name is 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline.

Molecular Properties

Compound Name5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline
PubChem CID176826125
Molecular FormulaC68H64ClN3
Molecular Weight958.73 g/mol
Exact Mass957.48
IUPAC Name5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(-n3c4cccc5c4c4c(cccc43)-c3cccc4cccc-5c34)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2Cl)cc1
InChIInChI=1S/C68H64ClN3/c1-65(2,3)42-25-31-46(32-26-42)70(47-33-27-43(28-34-47)66(4,5)6)59-39-48(40-60(64(59)69)72-55-35-29-44(67(7,8)9)37-53(55)54-38-45(68(10,11)12)30-36-56(54)72)71-57-23-15-21-51-49-19-13-17-41-18-14-20-50(61(41)49)52-22-16-24-58(71)63(52)62(51)57/h13-40H,1-12H3
InChIKeyOVNWHRQYUCRVTQ-UHFFFAOYSA-N
XLogP19.99
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.73
LogP ≤ 519.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline with MolForge

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Related Compounds

5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline
CID 176826195
16-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 176826322
4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170297188
N-(4-tert-butylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]aniline
CID 170298373
N-[4-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-[4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415099
N-[4-(4-tert-butylphenyl)phenyl]-N-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415639
3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine
CID 59132897
1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine
CID 176813679
N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
CID 167415405
6-(3,6-ditert-butylcarbazol-9-yl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415567
1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 176626904
43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene
CID 176826189

Frequently Asked Questions

What is the IUPAC name of 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline?
The IUPAC name of 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline (CID 176826125) is 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline.
What is the SMILES notation for 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline?
The canonical SMILES for 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(-n3c4cccc5c4c4c(cccc43)-c3cccc4cccc-5c34)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2Cl)cc1.
What is the InChIKey of 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline?
The InChIKey is OVNWHRQYUCRVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64ClN3/c1-65(2,3)42-25-31-46(32-26-42)70(47-33-27-43(28-34-47)66(4,5)6)59-39-48(40-60(64(59)69)72-55-35-29-44(67(7,8)9)37-53(55)54-38-45(68(10,11)12)30-36-56(54)72)71-57-23-15-21-51-49-19-13-17-41-18-14-20-50(61(41)49)52-22-16-24-58(71)63(52)62(51)57/h13-40H,1-12H3.
What are the key properties of 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline?
5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline has a molecular weight of 958.73 g/mol, XLogP of 19.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-N,N-bis(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butylcarbazol-9-yl)aniline is sourced from PubChem (CID 176826125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).