N-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine

C48H29IN2OS — CID 163667269

IUPACN-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
SMILESIc1cc2c3c(c1)c1ccccc1n3-c1cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5sc6ccccc6c45)cc3)ccc1O2
InChIInChI=1S/C48H29IN2OS/c49-34-28-39-37-11-4-6-13-40(37)51-42-27-33(21-26-43(42)52-44(29-34)48(39)51)32-19-24-36(25-20-32)50(35-22-17-31(18-23-35)30-9-2-1-3-10-30)41-14-8-16-46-47(41)38-12-5-7-15-45(38)53-46/h1-29H
InChIKeyIZOFKUMVRNPBEU-UHFFFAOYSA-N
MW808.74 g/mol
LogP14.67
Rot. Bonds5

About N-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine

N-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine (PubChem CID 163667269) has the molecular formula C48H29IN2OS and a molecular weight of 808.74 g/mol. Its IUPAC name is N-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
PubChem CID163667269
Molecular FormulaC48H29IN2OS
Molecular Weight808.74 g/mol
Exact Mass808.10
IUPAC NameN-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
SMILESIc1cc2c3c(c1)c1ccccc1n3-c1cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5sc6ccccc6c45)cc3)ccc1O2
InChIInChI=1S/C48H29IN2OS/c49-34-28-39-37-11-4-6-13-40(37)51-42-27-33(21-26-43(42)52-44(29-34)48(39)51)32-19-24-36(25-20-32)50(35-22-17-31(18-23-35)30-9-2-1-3-10-30)41-14-8-16-46-47(41)38-12-5-7-15-45(38)53-46/h1-29H
InChIKeyIZOFKUMVRNPBEU-UHFFFAOYSA-N
XLogP14.67
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.74
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The IUPAC name of N-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine (CID 163667269) is N-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine.
What is the SMILES notation for N-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The canonical SMILES for N-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine is Ic1cc2c3c(c1)c1ccccc1n3-c1cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5sc6ccccc6c45)cc3)ccc1O2.
What is the InChIKey of N-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The InChIKey is IZOFKUMVRNPBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29IN2OS/c49-34-28-39-37-11-4-6-13-40(37)51-42-27-33(21-26-43(42)52-44(29-34)48(39)51)32-19-24-36(25-20-32)50(35-22-17-31(18-23-35)30-9-2-1-3-10-30)41-14-8-16-46-47(41)38-12-5-7-15-45(38)53-46/h1-29H.
What are the key properties of N-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
N-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine has a molecular weight of 808.74 g/mol, XLogP of 14.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine is sourced from PubChem (CID 163667269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).