3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene

C45H28N4 — CID 130259561

IUPAC3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
SMILESCC1(C)c2ccccc2-c2nc(-n3c4ccc5ccccc5c4c4cc5c6ccccc6n6c7ccccc7c(c43)c56)nc3cccc1c23
InChIInChI=1S/C45H28N4/c1-45(2)32-17-8-5-15-28(32)41-40-33(45)18-11-19-34(40)46-44(47-41)49-37-23-22-25-12-3-4-13-26(25)38(37)31-24-30-27-14-6-9-20-35(27)48-36-21-10-7-16-29(36)39(42(30)48)43(31)49/h3-24H,1-2H3
InChIKeyCWQAFDFAWOSUDU-UHFFFAOYSA-N
MW624.75 g/mol
LogP11.34
Rot. Bonds1

About 3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene

3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene (PubChem CID 130259561) has the molecular formula C45H28N4 and a molecular weight of 624.75 g/mol. Its IUPAC name is 3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

Compound Name3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
PubChem CID130259561
Molecular FormulaC45H28N4
Molecular Weight624.75 g/mol
Exact Mass624.23
IUPAC Name3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
SMILESCC1(C)c2ccccc2-c2nc(-n3c4ccc5ccccc5c4c4cc5c6ccccc6n6c7ccccc7c(c43)c56)nc3cccc1c23
InChIInChI=1S/C45H28N4/c1-45(2)32-17-8-5-15-28(32)41-40-33(45)18-11-19-34(40)46-44(47-41)49-37-23-22-25-12-3-4-13-26(25)38(37)31-24-30-27-14-6-9-20-35(27)48-36-21-10-7-16-29(36)39(42(30)48)43(31)49/h3-24H,1-2H3
InChIKeyCWQAFDFAWOSUDU-UHFFFAOYSA-N
XLogP11.34
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene with MolForge

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Related Compounds

22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 154597941
3-(4-phenylquinazolin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130259165
21-(4-phenylquinazolin-2-yl)-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene
CID 130258694
2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)benzo[e]perimidin-7-one;3-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-[4-(4-isocyanophenyl)pyrido[3,2-d]pyrimidin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 157235569
9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene
CID 129299002
7,7-dimethyl-2-[5-(9-phenylcarbazol-2-yl)benzo[a]carbazol-11-yl]benzo[e]perimidine
CID 147745143
2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)benzo[e]perimidin-7-one;13-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(7,7-dimethylbenzo[e]perimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-pyrido[2,3-d]pyrimidin-2-yl-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 158057127
3-(1-phenylbenzo[f]quinazolin-3-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene
CID 130259111
4-[9-(7,7-dimethylbenzo[e]perimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline
CID 149318633
21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene
CID 130259061
7,7-dimethyl-2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzo[e]perimidine
CID 147523957
3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 140799334

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?
The IUPAC name of 3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene (CID 130259561) is 3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene.
What is the SMILES notation for 3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?
The canonical SMILES for 3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene is CC1(C)c2ccccc2-c2nc(-n3c4ccc5ccccc5c4c4cc5c6ccccc6n6c7ccccc7c(c43)c56)nc3cccc1c23.
What is the InChIKey of 3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?
The InChIKey is CWQAFDFAWOSUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4/c1-45(2)32-17-8-5-15-28(32)41-40-33(45)18-11-19-34(40)46-44(47-41)49-37-23-22-25-12-3-4-13-26(25)38(37)31-24-30-27-14-6-9-20-35(27)48-36-21-10-7-16-29(36)39(42(30)48)43(31)49/h3-24H,1-2H3.
What are the key properties of 3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?
3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene has a molecular weight of 624.75 g/mol, XLogP of 11.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 130259561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).