27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile

C38H27N5+2 — CID 170018691

IUPAC27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile
SMILESC=C1C2C(CCc3ccccc3-c3cc(-c4ccccc4)cc[n+]31)c1c(cc(C#N)c(C#N)c1C#N)-c1ccc(C)c[n+]12
InChIInChI=1S/C38H27N5/c1-24-12-15-35-32-18-29(20-39)33(21-40)34(22-41)37(32)31-14-13-27-10-6-7-11-30(27)36-19-28(26-8-4-3-5-9-26)16-17-42(36)25(2)38(31)43(35)23-24/h3-12,15-19,23,31,38H,2,13-14H2,1H3/q+2
InChIKeyAQBPSJZZYOOQKU-UHFFFAOYSA-N
MW553.67 g/mol
LogP6.94
Rot. Bonds1

About 27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile

27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile (PubChem CID 170018691) has the molecular formula C38H27N5+2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile.

Molecular Properties

Compound Name27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile
PubChem CID170018691
Molecular FormulaC38H27N5+2
Molecular Weight553.67 g/mol
Exact Mass553.23
IUPAC Name27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile
SMILESC=C1C2C(CCc3ccccc3-c3cc(-c4ccccc4)cc[n+]31)c1c(cc(C#N)c(C#N)c1C#N)-c1ccc(C)c[n+]12
InChIInChI=1S/C38H27N5/c1-24-12-15-35-32-18-29(20-39)33(21-40)34(22-41)37(32)31-14-13-27-10-6-7-11-30(27)36-19-28(26-8-4-3-5-9-26)16-17-42(36)25(2)38(31)43(35)23-24/h3-12,15-19,23,31,38H,2,13-14H2,1H3/q+2
InChIKeyAQBPSJZZYOOQKU-UHFFFAOYSA-N
XLogP6.94
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile with MolForge

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Related Compounds

5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene
CID 170126479
2-methylidene-6-phenyl-3,30-diazoniaheptacyclo[22.5.1.01,17.03,8.09,14.018,23.028,30]triaconta-3(8),4,6,9,11,13,18(23),19,21,24,26,28(30)-dodecaene-20-carbonitrile
CID 170010292
15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]
CID 170006260
6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene
CID 146958906
N-methyl-8-methylidene-4-phenyl-10-[2-(trifluoromethyl)prop-2-enyl]-7-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-9-amine
CID 170006581
14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile
CID 170006935
7-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-9H-fluorene-4-carbonitrile
CID 159136573
[30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane
CID 174099773
[27-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane
CID 174099002
trimethyl-[(Z)-3-(3-methylidene-7-phenyl-14,26-diaza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4(9),5,7,10(15),11,13,19,21,23,25-decaen-25-yl)prop-2-enyl]silane
CID 174099217
ethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate
CID 3348712
25-ethenyl-3-methylidene-7-phenyl-6-propan-2-yl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4(9),5,7,10,12,14,19,21,23,25-decaene
CID 170103530

Frequently Asked Questions

What is the IUPAC name of 27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile?
The IUPAC name of 27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile (CID 170018691) is 27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile.
What is the SMILES notation for 27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile?
The canonical SMILES for 27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile is C=C1C2C(CCc3ccccc3-c3cc(-c4ccccc4)cc[n+]31)c1c(cc(C#N)c(C#N)c1C#N)-c1ccc(C)c[n+]12.
What is the InChIKey of 27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile?
The InChIKey is AQBPSJZZYOOQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N5/c1-24-12-15-35-32-18-29(20-39)33(21-40)34(22-41)37(32)31-14-13-27-10-6-7-11-30(27)36-19-28(26-8-4-3-5-9-26)16-17-42(36)25(2)38(31)43(35)23-24/h3-12,15-19,23,31,38H,2,13-14H2,1H3/q+2.
What are the key properties of 27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile?
27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile has a molecular weight of 553.67 g/mol, XLogP of 6.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 27-methyl-2-methylidene-6-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9,11,13,18(23),19,21,24(29),25,27-dodecaene-19,20,21-tricarbonitrile is sourced from PubChem (CID 170018691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).