ethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene

C63H51N3 — CID 144820855

IUPACethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene
SMILESC=C(/N=C(\C1=C(C)c2cccc3cccc1c23)c1cccc(-n2c3ccccc3c3c(-c4cccc5c4c4ccccc4n5-c4ccccc4)cccc32)c1)c1ccccc1.C=CC.CC
InChIInChI=1S/C58H39N3.C3H6.C2H6/c1-37-44-28-14-20-40-21-15-31-49(55(40)44)54(37)58(59-38(2)39-18-5-3-6-19-39)41-22-13-25-43(36-41)61-51-33-12-10-27-48(51)57-46(30-17-35-53(57)61)45-29-16-34-52-56(45)47-26-9-11-32-50(47)60(52)42-23-7-4-8-24-42;1-3-2;1-2/h3-36H,2H2,1H3;3H,1H2,2H3;1-2H3/b59-58-;;
InChIKeyZUCRECFMTSIOTJ-WPEQQIKFSA-N
MW850.12 g/mol
LogP17.32
Rot. Bonds7

About ethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene

ethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene (PubChem CID 144820855) has the molecular formula C63H51N3 and a molecular weight of 850.12 g/mol. Its IUPAC name is ethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene.

Molecular Properties

Compound Nameethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene
PubChem CID144820855
Molecular FormulaC63H51N3
Molecular Weight850.12 g/mol
Exact Mass849.41
IUPAC Nameethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene
SMILESC=C(/N=C(\C1=C(C)c2cccc3cccc1c23)c1cccc(-n2c3ccccc3c3c(-c4cccc5c4c4ccccc4n5-c4ccccc4)cccc32)c1)c1ccccc1.C=CC.CC
InChIInChI=1S/C58H39N3.C3H6.C2H6/c1-37-44-28-14-20-40-21-15-31-49(55(40)44)54(37)58(59-38(2)39-18-5-3-6-19-39)41-22-13-25-43(36-41)61-51-33-12-10-27-48(51)57-46(30-17-35-53(57)61)45-29-16-34-52-56(45)47-26-9-11-32-50(47)60(52)42-23-7-4-8-24-42;1-3-2;1-2/h3-36H,2H2,1H3;3H,1H2,2H3;1-2H3/b59-58-;;
InChIKeyZUCRECFMTSIOTJ-WPEQQIKFSA-N
XLogP17.32
TPSA22.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.12
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(9-naphthalen-2-ylcarbazol-4-yl)-9-phenylcarbazole
CID 134507252
N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide
CID 142322277
9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene
CID 145334335
10-(5-phenylbenzo[b]carbazol-2-yl)-10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaene
CID 118565077
N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide
CID 144531386
4-benzo[c]phenanthren-5-yl-9-phenylcarbazole
CID 121287474
4-(3-methyl-2-phenylphenyl)-9-phenylcarbazole
CID 146397332
4-(9-phenylcarbazol-4-yl)-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155305706
3-carbazol-9-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
CID 88979108
N-(2-methyl-1-phenylpropylidene)-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 147584351
4-(4-fluoranthen-3-ylnaphthalen-1-yl)-9-phenylcarbazole
CID 122434619
4-(4-ethenylphenyl)-9-phenylcarbazole
CID 58569990

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene?
The IUPAC name of ethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene (CID 144820855) is ethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene.
What is the SMILES notation for ethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene?
The canonical SMILES for ethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene is C=C(/N=C(\C1=C(C)c2cccc3cccc1c23)c1cccc(-n2c3ccccc3c3c(-c4cccc5c4c4ccccc4n5-c4ccccc4)cccc32)c1)c1ccccc1.C=CC.CC.
What is the InChIKey of ethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene?
The InChIKey is ZUCRECFMTSIOTJ-WPEQQIKFSA-N. The full InChI is InChI=1S/C58H39N3.C3H6.C2H6/c1-37-44-28-14-20-40-21-15-31-49(55(40)44)54(37)58(59-38(2)39-18-5-3-6-19-39)41-22-13-25-43(36-41)61-51-33-12-10-27-48(51)57-46(30-17-35-53(57)61)45-29-16-34-52-56(45)47-26-9-11-32-50(47)60(52)42-23-7-4-8-24-42;1-3-2;1-2/h3-36H,2H2,1H3;3H,1H2,2H3;1-2H3/b59-58-;;.
What are the key properties of ethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene?
ethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene has a molecular weight of 850.12 g/mol, XLogP of 17.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene is sourced from PubChem (CID 144820855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).