N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide

C42H29N5 — CID 145094324

IUPACN-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/Nn1c2ccccc2c2cc3c4c5ccccc5ccc4n(-c4ccccc4)c3cc21)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H29N5/c43-41(29-15-4-1-5-16-29)44-42(30-17-6-2-7-18-30)45-47-36-23-13-12-22-33(36)34-26-35-38(27-39(34)47)46(31-19-8-3-9-20-31)37-25-24-28-14-10-11-21-32(28)40(35)37/h1-27H,(H2,43,44,45)
InChIKeyNKOCWFOBZQCDQO-UHFFFAOYSA-N
MW603.73 g/mol
LogP10.06
Rot. Bonds4

About N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide

N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide (PubChem CID 145094324) has the molecular formula C42H29N5 and a molecular weight of 603.73 g/mol. Its IUPAC name is N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide
PubChem CID145094324
Molecular FormulaC42H29N5
Molecular Weight603.73 g/mol
Exact Mass603.24
IUPAC NameN-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/Nn1c2ccccc2c2cc3c4c5ccccc5ccc4n(-c4ccccc4)c3cc21)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H29N5/c43-41(29-15-4-1-5-16-29)44-42(30-17-6-2-7-18-30)45-47-36-23-13-12-22-33(36)34-26-35-38(27-39(34)47)46(31-19-8-3-9-20-31)37-25-24-28-14-10-11-21-32(28)40(35)37/h1-27H,(H2,43,44,45)
InChIKeyNKOCWFOBZQCDQO-UHFFFAOYSA-N
XLogP10.06
TPSA58.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide with MolForge

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Related Compounds

N-[phenyl-[[2-phenyl-3-(9-phenylcarbazol-3-yl)carbazol-9-yl]amino]methylidene]benzenecarboximidamide
CID 144925903
N,3-bis(3-dibenzothiophen-3-ylcarbazol-9-yl)-N'-[4-(3-dibenzothiophen-3-ylcarbazol-9-yl)benzenecarboximidoyl]benzenecarboximidamide
CID 126652713
12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 134222275
12-phenyl-16-(3-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 154589180
16-[2,5-dimethyl-4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 163572455
4-[10-[(Z)-2-anilinoethenyl]benzo[c]carbazol-7-yl]-N-[(3,5-diphenylphenyl)-phenylmethylidene]benzenecarboximidamide
CID 90231146
16-(4-naphthalen-1-ylphenyl)-12-(9-phenylcarbazol-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 164761193
22,22,25,25-tetramethyl-14-phenyl-18-(9-phenylcarbazol-3-yl)-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
CID 177086872
16-(3-naphthalen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 174232921
2-(4-naphthalen-2-ylbenzenecarboximidoyl)-N-[[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]methyl]aniline
CID 118204231
22,22,25,25-tetramethyl-14-phenyl-18-(9-phenylcarbazol-2-yl)-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
CID 177086589
12-phenyl-16-[2-phenyl-3-(4-phenylphenyl)quinoxalin-6-yl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 154952513

Frequently Asked Questions

What is the IUPAC name of N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide?
The IUPAC name of N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide (CID 145094324) is N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide.
What is the SMILES notation for N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide?
The canonical SMILES for N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide is [H]/N=C(/N=C(/Nn1c2ccccc2c2cc3c4c5ccccc5ccc4n(-c4ccccc4)c3cc21)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide?
The InChIKey is NKOCWFOBZQCDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N5/c43-41(29-15-4-1-5-16-29)44-42(30-17-6-2-7-18-30)45-47-36-23-13-12-22-33(36)34-26-35-38(27-39(34)47)46(31-19-8-3-9-20-31)37-25-24-28-14-10-11-21-32(28)40(35)37/h1-27H,(H2,43,44,45).
What are the key properties of N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide?
N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide has a molecular weight of 603.73 g/mol, XLogP of 10.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide is sourced from PubChem (CID 145094324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).