N'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide

C47H32N4 — CID 146367429

IUPACN'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide
SMILESC(=N/C(=N/Cc1ccccc1)c1ccccc1)\n1c2cc3ccccc3cc2c2ccc3c4c5ccccc5ccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C47H32N4/c1-4-14-32(15-5-1)30-48-47(34-17-6-2-7-18-34)49-31-50-43-29-36-20-11-10-19-35(36)28-41(43)39-25-26-40-44-38-23-13-12-16-33(38)24-27-42(44)51(46(40)45(39)50)37-21-8-3-9-22-37/h1-29,31H,30H2/b48-47+,49-31+
InChIKeyRBEHEMIXCMPFSK-JNESPZCVSA-N
MW652.80 g/mol
LogP11.72
Rot. Bonds5

About N'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide

N'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide (PubChem CID 146367429) has the molecular formula C47H32N4 and a molecular weight of 652.80 g/mol. Its IUPAC name is N'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide
PubChem CID146367429
Molecular FormulaC47H32N4
Molecular Weight652.80 g/mol
Exact Mass652.26
IUPAC NameN'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide
SMILESC(=N/C(=N/Cc1ccccc1)c1ccccc1)\n1c2cc3ccccc3cc2c2ccc3c4c5ccccc5ccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C47H32N4/c1-4-14-32(15-5-1)30-48-47(34-17-6-2-7-18-34)49-31-50-43-29-36-20-11-10-19-35(36)28-41(43)39-25-26-40-44-38-23-13-12-16-33(38)24-27-42(44)51(46(40)45(39)50)37-21-8-3-9-22-37/h1-29,31H,30H2/b48-47+,49-31+
InChIKeyRBEHEMIXCMPFSK-JNESPZCVSA-N
XLogP11.72
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 511.72
H-Bond Donors ≤ 50
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'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide with MolForge

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Related Compounds

12-phenyl-15-(9-phenylcarbazol-3-yl)-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122465510
methanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide
CID 145403992
11-phenyl-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole;5-phenyl-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole;7-phenyl-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 159128944
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)naphthalene-2-carboximidamide
CID 145404031
3,24-diphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;9,24-diphenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12,15-diphenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12,22-diphenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;5,6-diphenylindolo[2,3-b]indole
CID 157072502
3,24-diphenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122464954
15-phenyl-12-quinoxalin-6-yl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 154952669
15-(2,3-diphenylquinoxalin-6-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 154952670
3-naphthalen-1-yl-11-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 144609323
N-benzylmethanimine;N'-[[3-[4-(2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 144705722
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559
12-[4-(11-phenylbenzo[a]carbazol-8-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 131999005

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide?
The IUPAC name of N'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide (CID 146367429) is N'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide.
What is the SMILES notation for N'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide?
The canonical SMILES for N'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide is C(=N/C(=N/Cc1ccccc1)c1ccccc1)\n1c2cc3ccccc3cc2c2ccc3c4c5ccccc5ccc4n(-c4ccccc4)c3c21.
What is the InChIKey of N'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide?
The InChIKey is RBEHEMIXCMPFSK-JNESPZCVSA-N. The full InChI is InChI=1S/C47H32N4/c1-4-14-32(15-5-1)30-48-47(34-17-6-2-7-18-34)49-31-50-43-29-36-20-11-10-19-35(36)28-41(43)39-25-26-40-44-38-23-13-12-16-33(38)24-27-42(44)51(46(40)45(39)50)37-21-8-3-9-22-37/h1-29,31H,30H2/b48-47+,49-31+.
What are the key properties of N'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide?
N'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide has a molecular weight of 652.80 g/mol, XLogP of 11.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide is sourced from PubChem (CID 146367429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).