N-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane

C52H44N4 — CID 144508231

IUPACN-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane
SMILESC=CC1=C(C=C)C(C)(C)c2cc3c(cc21)c1ccccc1n3-c1cccc(-c2ccc3c(c2)-c2c(ccc4cccnc24)CN3c2ccccc2N=C)c1.CC
InChIInChI=1S/C50H38N4.C2H6/c1-6-36-38-28-39-37-17-8-10-19-45(37)54(47(39)29-42(38)50(3,4)41(36)7-2)35-16-12-14-32(26-35)33-23-24-44-40(27-33)48-34(22-21-31-15-13-25-52-49(31)48)30-53(44)46-20-11-9-18-43(46)51-5;1-2/h6-29H,1-2,5,30H2,3-4H3;1-2H3
InChIKeyBSMBRQOKMUKINJ-UHFFFAOYSA-N
MW724.95 g/mol
LogP14.09
Rot. Bonds6

About N-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane

N-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane (PubChem CID 144508231) has the molecular formula C52H44N4 and a molecular weight of 724.95 g/mol. Its IUPAC name is N-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane.

Molecular Properties

Compound NameN-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane
PubChem CID144508231
Molecular FormulaC52H44N4
Molecular Weight724.95 g/mol
Exact Mass724.36
IUPAC NameN-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane
SMILESC=CC1=C(C=C)C(C)(C)c2cc3c(cc21)c1ccccc1n3-c1cccc(-c2ccc3c(c2)-c2c(ccc4cccnc24)CN3c2ccccc2N=C)c1.CC
InChIInChI=1S/C50H38N4.C2H6/c1-6-36-38-28-39-37-17-8-10-19-45(37)54(47(39)29-42(38)50(3,4)41(36)7-2)35-16-12-14-32(26-35)33-23-24-44-40(27-33)48-34(22-21-31-15-13-25-52-49(31)48)30-53(44)46-20-11-9-18-43(46)51-5;1-2/h6-29H,1-2,5,30H2,3-4H3;1-2H3
InChIKeyBSMBRQOKMUKINJ-UHFFFAOYSA-N
XLogP14.09
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine
CID 144508239
11,19-bis(3-benzo[h]quinolin-10-ylphenyl)-15,15-dimethyl-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 118003236
N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine
CID 144705628
N-[2-[(3E,4E)-4-ethylidene-3-prop-2-enylidene-10-(3-pyridin-4-ylphenyl)-2H-pyrido[2,3-b]carbazol-1-yl]phenyl]methanimine
CID 144705620
5-(6-benzo[h]quinolin-10-yl-9-phenylcarbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 118003381
N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine
CID 144705717
10-[3-[3-[9-(3-benzo[h]quinolin-10-ylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzo[h]quinoline
CID 118003234
5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 66805252
N-[2-[11-(3-phenylphenyl)-12H-indolo[2,3-i]phenanthridin-13-yl]phenyl]methanimine
CID 144705666
7-[4-(3-carbazol-9-ylphenyl)phenyl]benzo[b][1,10]phenanthroline
CID 134559444
7,7-dimethyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[2,1-b]carbazole;ethane
CID 142377951
14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 90324728

Frequently Asked Questions

What is the IUPAC name of N-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane?
The IUPAC name of N-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane (CID 144508231) is N-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane.
What is the SMILES notation for N-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane?
The canonical SMILES for N-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane is C=CC1=C(C=C)C(C)(C)c2cc3c(cc21)c1ccccc1n3-c1cccc(-c2ccc3c(c2)-c2c(ccc4cccnc24)CN3c2ccccc2N=C)c1.CC.
What is the InChIKey of N-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane?
The InChIKey is BSMBRQOKMUKINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N4.C2H6/c1-6-36-38-28-39-37-17-8-10-19-45(37)54(47(39)29-42(38)50(3,4)41(36)7-2)35-16-12-14-32(26-35)33-23-24-44-40(27-33)48-34(22-21-31-15-13-25-52-49(31)48)30-53(44)46-20-11-9-18-43(46)51-5;1-2/h6-29H,1-2,5,30H2,3-4H3;1-2H3.
What are the key properties of N-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane?
N-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane has a molecular weight of 724.95 g/mol, XLogP of 14.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[11-[3-[2,3-bis(ethenyl)-1,1-dimethylcyclopenta[b]carbazol-9-yl]phenyl]-7H-benzo[k][1,8]phenanthrolin-8-yl]phenyl]methanimine;ethane is sourced from PubChem (CID 144508231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).