7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene

C55H49N3+2 — CID 175620774

IUPAC7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene
SMILESC=C1CC2C(CCc3ccc(-c4ccc(-c5ccccc5-c5ccccc5)c5ncccc45)cc3-c3cc(C(C)(C)C)cc[n+]31)c1ccccc1-c1cc(C)cc[n+]12
InChIInChI=1S/C55H49N3/c1-36-27-30-58-51(32-36)46-19-12-11-18-45(46)47-24-23-39-21-22-40(34-50(39)53-35-41(55(3,4)5)28-31-57(53)37(2)33-52(47)58)43-25-26-49(54-48(43)20-13-29-56-54)44-17-10-9-16-42(44)38-14-7-6-8-15-38/h6-22,25-32,34-35,47,52H,2,23-24,33H2,1,3-5H3/q+2
InChIKeyWWVCVSPDPINGGK-UHFFFAOYSA-N
MW752.02 g/mol
LogP12.90
Rot. Bonds3

About 7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene

7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene (PubChem CID 175620774) has the molecular formula C55H49N3+2 and a molecular weight of 752.02 g/mol. Its IUPAC name is 7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene.

Molecular Properties

Compound Name7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene
PubChem CID175620774
Molecular FormulaC55H49N3+2
Molecular Weight752.02 g/mol
Exact Mass751.39
IUPAC Name7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene
SMILESC=C1CC2C(CCc3ccc(-c4ccc(-c5ccccc5-c5ccccc5)c5ncccc45)cc3-c3cc(C(C)(C)C)cc[n+]31)c1ccccc1-c1cc(C)cc[n+]12
InChIInChI=1S/C55H49N3/c1-36-27-30-58-51(32-36)46-19-12-11-18-45(46)47-24-23-39-21-22-40(34-50(39)53-35-41(55(3,4)5)28-31-57(53)37(2)33-52(47)58)43-25-26-49(54-48(43)20-13-29-56-54)44-17-10-9-16-42(44)38-14-7-6-8-15-38/h6-22,25-32,34-35,47,52H,2,23-24,33H2,1,3-5H3/q+2
InChIKeyWWVCVSPDPINGGK-UHFFFAOYSA-N
XLogP12.90
TPSA20.65 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.02
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene with MolForge

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Related Compounds

4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene
CID 170224994
(1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine
CID 175620559
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
5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylphenyl)quinoline
CID 171751523
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
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
7-[2-[2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-[8-(2-methyl-5-phenylphenyl)-3-phenylisoquinolin-5-yl]phenyl]ethyl]-6-ethenyl-2-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium
CID 175620999
25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene
CID 170104187
14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene
CID 175619513
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
5-(3-tert-butylphenyl)-8-[3-(4-tert-butyl-2-pyridinyl)phenyl]quinoline
CID 171751639
8-[3-(4-tert-butyl-2-pyridinyl)phenyl]-5-(2,4-dimethylphenyl)quinoline
CID 171751706

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene?
The IUPAC name of 7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene (CID 175620774) is 7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene.
What is the SMILES notation for 7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene?
The canonical SMILES for 7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene is C=C1CC2C(CCc3ccc(-c4ccc(-c5ccccc5-c5ccccc5)c5ncccc45)cc3-c3cc(C(C)(C)C)cc[n+]31)c1ccccc1-c1cc(C)cc[n+]12.
What is the InChIKey of 7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene?
The InChIKey is WWVCVSPDPINGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49N3/c1-36-27-30-58-51(32-36)46-19-12-11-18-45(46)47-24-23-39-21-22-40(34-50(39)53-35-41(55(3,4)5)28-31-57(53)37(2)33-52(47)58)43-25-26-49(54-48(43)20-13-29-56-54)44-17-10-9-16-42(44)38-14-7-6-8-15-38/h6-22,25-32,34-35,47,52H,2,23-24,33H2,1,3-5H3/q+2.
What are the key properties of 7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene?
7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene has a molecular weight of 752.02 g/mol, XLogP of 12.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-27-methyl-3-methylidene-12-[8-(2-phenylphenyl)quinolin-5-yl]-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaene is sourced from PubChem (CID 175620774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).