N-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine

C50H30N2OS — CID 163644150

IUPACN-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c(c3)sc3c5ccccc5c5ccccc5c43)c3ccc4c5ccccc5n5c4c3Oc3ccccc3-5)c2)cc1
InChIInChI=1S/C50H30N2OS/c1-2-13-31(14-3-1)32-15-12-16-33(29-32)51(44-28-27-39-37-19-8-9-22-42(37)52-43-23-10-11-24-45(43)53-49(44)48(39)52)34-25-26-41-46(30-34)54-50-40-21-7-5-18-36(40)35-17-4-6-20-38(35)47(41)50/h1-30H
InChIKeyIGUMPBTZUQOEQQ-UHFFFAOYSA-N
MW706.87 g/mol
LogP14.70
Rot. Bonds4

About N-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine

N-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine (PubChem CID 163644150) has the molecular formula C50H30N2OS and a molecular weight of 706.87 g/mol. Its IUPAC name is N-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine.

Molecular Properties

Compound NameN-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine
PubChem CID163644150
Molecular FormulaC50H30N2OS
Molecular Weight706.87 g/mol
Exact Mass706.21
IUPAC NameN-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c(c3)sc3c5ccccc5c5ccccc5c43)c3ccc4c5ccccc5n5c4c3Oc3ccccc3-5)c2)cc1
InChIInChI=1S/C50H30N2OS/c1-2-13-31(14-3-1)32-15-12-16-33(29-32)51(44-28-27-39-37-19-8-9-22-42(37)52-43-23-10-11-24-45(43)53-49(44)48(39)52)34-25-26-41-46(30-34)54-50-40-21-7-5-18-36(40)35-17-4-6-20-38(35)47(41)50/h1-30H
InChIKeyIGUMPBTZUQOEQQ-UHFFFAOYSA-N
XLogP14.70
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine?
The IUPAC name of N-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine (CID 163644150) is N-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine.
What is the SMILES notation for N-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine?
The canonical SMILES for N-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine is c1ccc(-c2cccc(N(c3ccc4c(c3)sc3c5ccccc5c5ccccc5c43)c3ccc4c5ccccc5n5c4c3Oc3ccccc3-5)c2)cc1.
What is the InChIKey of N-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine?
The InChIKey is IGUMPBTZUQOEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2OS/c1-2-13-31(14-3-1)32-15-12-16-33(29-32)51(44-28-27-39-37-19-8-9-22-42(37)52-43-23-10-11-24-45(43)53-49(44)48(39)52)34-25-26-41-46(30-34)54-50-40-21-7-5-18-36(40)35-17-4-6-20-38(35)47(41)50/h1-30H.
What are the key properties of N-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine?
N-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine has a molecular weight of 706.87 g/mol, XLogP of 14.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylphenyl)-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine is sourced from PubChem (CID 163644150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).