17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine

C67H45N — CID 71067161

IUPAC17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine
SMILESCC1C=CC=C(c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)ccc3c2-c2ccccc2)C1
InChIInChI=1S/C67H45N/c1-42-20-19-27-46(40-42)61-51-33-18-17-32-50(51)58(43-21-7-2-8-22-43)64-53-36-38-55-62-54(37-39-56(63(53)62)67(61)64)65-59(44-23-9-3-10-24-44)52-35-34-49(41-57(52)60(66(55)65)45-25-11-4-12-26-45)68(47-28-13-5-14-29-47)48-30-15-6-16-31-48/h2-39,41-42H,40H2,1H3
InChIKeyWQVHZZXFAHPADH-UHFFFAOYSA-N
MW864.10 g/mol
LogP18.89
Rot. Bonds7

About 17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine

17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine (PubChem CID 71067161) has the molecular formula C67H45N and a molecular weight of 864.10 g/mol. Its IUPAC name is 17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine.

Molecular Properties

Compound Name17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine
PubChem CID71067161
Molecular FormulaC67H45N
Molecular Weight864.10 g/mol
Exact Mass863.36
IUPAC Name17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine
SMILESCC1C=CC=C(c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)ccc3c2-c2ccccc2)C1
InChIInChI=1S/C67H45N/c1-42-20-19-27-46(40-42)61-51-33-18-17-32-50(51)58(43-21-7-2-8-22-43)64-53-36-38-55-62-54(37-39-56(63(53)62)67(61)64)65-59(44-23-9-3-10-24-44)52-35-34-49(41-57(52)60(66(55)65)45-25-11-4-12-26-45)68(47-28-13-5-14-29-47)48-30-15-6-16-31-48/h2-39,41-42H,40H2,1H3
InChIKeyWQVHZZXFAHPADH-UHFFFAOYSA-N
XLogP18.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.10
LogP ≤ 518.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine with MolForge

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Related Compounds

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CID 166033321
6,7-dimethyl-N,N,5,8-tetraphenylnaphthalen-2-amine
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CID 146294835
2-N,2-N,6-N,6-N,9,10-hexakis(4-phenylphenyl)anthracene-2,6-diamine
CID 90194161
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,4-diphenylaniline
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2-N,6-N-bis(4-methylphenyl)-2-N,6-N,9-triphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
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N-[4-(2,3-diphenylphenyl)phenyl]-9,10-diphenyl-N-(4-phenylphenyl)phenanthren-2-amine
CID 169063848
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 169063252
N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-3,4-diphenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169063649
3,6,7,10,17,20,21,24-octakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
CID 140722746
3-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
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CID 90194191

Frequently Asked Questions

What is the IUPAC name of 17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine?
The IUPAC name of 17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine (CID 71067161) is 17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine.
What is the SMILES notation for 17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine?
The canonical SMILES for 17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine is CC1C=CC=C(c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)ccc3c2-c2ccccc2)C1.
What is the InChIKey of 17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine?
The InChIKey is WQVHZZXFAHPADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45N/c1-42-20-19-27-46(40-42)61-51-33-18-17-32-50(51)58(43-21-7-2-8-22-43)64-53-36-38-55-62-54(37-39-56(63(53)62)67(61)64)65-59(44-23-9-3-10-24-44)52-35-34-49(41-57(52)60(66(55)65)45-25-11-4-12-26-45)68(47-28-13-5-14-29-47)48-30-15-6-16-31-48/h2-39,41-42H,40H2,1H3.
What are the key properties of 17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine?
17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine has a molecular weight of 864.10 g/mol, XLogP of 18.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-methylcyclohexa-1,3-dien-1-yl)-N,N,3,10,24-pentakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26(30),27-pentadecaen-6-amine is sourced from PubChem (CID 71067161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).