[(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide

C32H10F6N6 — CID 58012978

IUPAC[(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3cc(F)c(F)c(F)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5cc(F)c(F)c(F)c5)ccc4c3nc12
InChIInChI=1S/C32H10F6N6/c1-40-44-30-20-7-14(16-10-23(35)26(38)24(36)11-16)3-5-18(20)29-32(30)43-28-17-4-2-13(15-8-21(33)25(37)22(34)9-15)6-19(17)27(41-12-39)31(28)42-29/h2-11H/b41-27+,44-30+
InChIKeyIRFNOGYSPUJHJK-XTCVQEGZSA-N
MW592.46 g/mol
LogP7.25
Rot. Bonds2

About [(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide

[(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide (PubChem CID 58012978) has the molecular formula C32H10F6N6 and a molecular weight of 592.46 g/mol. Its IUPAC name is [(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide.

Molecular Properties

Compound Name[(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
PubChem CID58012978
Molecular FormulaC32H10F6N6
Molecular Weight592.46 g/mol
Exact Mass592.09
IUPAC Name[(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3cc(F)c(F)c(F)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5cc(F)c(F)c(F)c5)ccc4c3nc12
InChIInChI=1S/C32H10F6N6/c1-40-44-30-20-7-14(16-10-23(35)26(38)24(36)11-16)3-5-18(20)29-32(30)43-28-17-4-2-13(15-8-21(33)25(37)22(34)9-15)6-19(17)27(41-12-39)31(28)42-29/h2-11H/b41-27+,44-30+
InChIKeyIRFNOGYSPUJHJK-XTCVQEGZSA-N
XLogP7.25
TPSA78.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.46
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?
The IUPAC name of [(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide (CID 58012978) is [(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide.
What is the SMILES notation for [(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?
The canonical SMILES for [(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3cc(F)c(F)c(F)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5cc(F)c(F)c(F)c5)ccc4c3nc12.
What is the InChIKey of [(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?
The InChIKey is IRFNOGYSPUJHJK-XTCVQEGZSA-N. The full InChI is InChI=1S/C32H10F6N6/c1-40-44-30-20-7-14(16-10-23(35)26(38)24(36)11-16)3-5-18(20)29-32(30)43-28-17-4-2-13(15-8-21(33)25(37)22(34)9-15)6-19(17)27(41-12-39)31(28)42-29/h2-11H/b41-27+,44-30+.
What are the key properties of [(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?
[(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide has a molecular weight of 592.46 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(20E)-20-isocyanoimino-7,17-bis(3,4,5-trifluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide is sourced from PubChem (CID 58012978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).