N'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene)

C47H41N5S — CID 144661694

IUPACN'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene)
SMILESC=CC.C=CC.N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)n1c2cc3ccn(-c4ccccc4)c3cc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C41H29N5S.2C3H6/c42-41(44-40(28-14-6-2-7-15-28)43-26-27-12-4-1-5-13-27)46-36-24-29-22-23-45(30-16-8-3-9-17-30)35(29)25-34(36)32-20-21-33-31-18-10-11-19-37(31)47-39(33)38(32)46;2*1-3-2/h1-25H,26H2,(H2,42,43,44);2*3H,1H2,2H3
InChIKeyOUKCZNTZNFXQJX-UHFFFAOYSA-N
MW707.95 g/mol
LogP12.30
Rot. Bonds4

About N'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene)

N'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene) (PubChem CID 144661694) has the molecular formula C47H41N5S and a molecular weight of 707.95 g/mol. Its IUPAC name is N'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene).

Molecular Properties

Compound NameN'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene)
PubChem CID144661694
Molecular FormulaC47H41N5S
Molecular Weight707.95 g/mol
Exact Mass707.31
IUPAC NameN'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene)
SMILESC=CC.C=CC.N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)n1c2cc3ccn(-c4ccccc4)c3cc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C41H29N5S.2C3H6/c42-41(44-40(28-14-6-2-7-15-28)43-26-27-12-4-1-5-13-27)46-36-24-29-22-23-45(30-16-8-3-9-17-30)35(29)25-34(36)32-20-21-33-31-18-10-11-19-37(31)47-39(33)38(32)46;2*1-3-2/h1-25H,26H2,(H2,42,43,44);2*3H,1H2,2H3
InChIKeyOUKCZNTZNFXQJX-UHFFFAOYSA-N
XLogP12.30
TPSA60.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.95
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethene;(15E,16Z)-15-ethylidene-11-methyl-5-phenyl-16-prop-2-enylidene-14-thia-5,11-diazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2(10),3,6,8,13(17),18-heptaene;methanamine;(2Z,4Z)-3-methylhexa-2,4-diene;N-methylidene-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]benzenecarboximidamide;propane
CID 144661744
N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide
CID 144645140
17-phenyl-23-(3-pyridin-2-ylphenyl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene
CID 90267191
(NZ)-N-[amino(phenyl)methylidene]-N'-(dibenzofuran-2-ylmethyl)-[1]benzothiolo[2,3-a]carbazole-12-carboximidamide
CID 144564777
N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide
CID 144868504
N,N,17-triphenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaen-23-amine
CID 90267284
23-(4-methylphenyl)-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene
CID 90267227
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
18-phenyl-10-thia-14,18-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,19,21-decaene
CID 144661701
N'-benzyl-N-[(methylideneamino)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592839
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
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559

Frequently Asked Questions

What is the IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene)?
The IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene) (CID 144661694) is N'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene).
What is the SMILES notation for N'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene)?
The canonical SMILES for N'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene) is C=CC.C=CC.N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)n1c2cc3ccn(-c4ccccc4)c3cc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of N'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene)?
The InChIKey is OUKCZNTZNFXQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N5S.2C3H6/c42-41(44-40(28-14-6-2-7-15-28)43-26-27-12-4-1-5-13-27)46-36-24-29-22-23-45(30-16-8-3-9-17-30)35(29)25-34(36)32-20-21-33-31-18-10-11-19-37(31)47-39(33)38(32)46;2*1-3-2/h1-25H,26H2,(H2,42,43,44);2*3H,1H2,2H3.
What are the key properties of N'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene)?
N'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene) has a molecular weight of 707.95 g/mol, XLogP of 12.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene) is sourced from PubChem (CID 144661694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).