N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine

C51H33NO2S — CID 146648459

IUPACN-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3cccc4c3oc3cc5c(cc34)oc3ccccc35)cc21
InChIInChI=1S/C51H33NO2S/c1-51(2)42-14-6-3-10-34(42)35-24-23-33(27-43(35)51)52(32-21-18-30(19-22-32)31-20-25-49-41(26-31)37-12-5-8-17-48(37)55-49)44-15-9-13-38-40-29-46-39(28-47(40)54-50(38)44)36-11-4-7-16-45(36)53-46/h3-29H,1-2H3
InChIKeyNXFKKDPVBHXJTC-UHFFFAOYSA-N
MW723.90 g/mol
LogP15.30
Rot. Bonds4

About N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine

N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine (PubChem CID 146648459) has the molecular formula C51H33NO2S and a molecular weight of 723.90 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine
PubChem CID146648459
Molecular FormulaC51H33NO2S
Molecular Weight723.90 g/mol
Exact Mass723.22
IUPAC NameN-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3cccc4c3oc3cc5c(cc34)oc3ccccc35)cc21
InChIInChI=1S/C51H33NO2S/c1-51(2)42-14-6-3-10-34(42)35-24-23-33(27-43(35)51)52(32-21-18-30(19-22-32)31-20-25-49-41(26-31)37-12-5-8-17-48(37)55-49)44-15-9-13-38-40-29-46-39(28-47(40)54-50(38)44)36-11-4-7-16-45(36)53-46/h3-29H,1-2H3
InChIKeyNXFKKDPVBHXJTC-UHFFFAOYSA-N
XLogP15.30
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.90
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine?
The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine (CID 146648459) is N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine.
What is the SMILES notation for N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine?
The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3cccc4c3oc3cc5c(cc34)oc3ccccc35)cc21.
What is the InChIKey of N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine?
The InChIKey is NXFKKDPVBHXJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33NO2S/c1-51(2)42-14-6-3-10-34(42)35-24-23-33(27-43(35)51)52(32-21-18-30(19-22-32)31-20-25-49-41(26-31)37-12-5-8-17-48(37)55-49)44-15-9-13-38-40-29-46-39(28-47(40)54-50(38)44)36-11-4-7-16-45(36)53-46/h3-29H,1-2H3.
What are the key properties of N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine?
N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine has a molecular weight of 723.90 g/mol, XLogP of 15.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-amine is sourced from PubChem (CID 146648459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).