N-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine

C52H35NS — CID 145354973

IUPACN-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine
SMILESc1ccc2c(c1)Cc1ccc(N(c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)c3ccc4c5c3-c3ccccc3CCC5c3ccccc3-4)cc1-2
InChIInChI=1S/C52H35NS/c1-4-12-40-33(9-1)20-26-45-41-13-5-6-14-42(41)46-27-28-48(52(40)51(45)46)53(38-24-19-36-29-35-10-2-3-11-39(35)47(36)31-38)37-22-17-32(18-23-37)34-21-25-44-43-15-7-8-16-49(43)54-50(44)30-34/h1-19,21-25,27-28,30-31,45H,20,26,29H2
InChIKeyAJRNUUSWQHKGSO-UHFFFAOYSA-N
MW705.93 g/mol
LogP14.49
Rot. Bonds4

About N-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine

N-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine (PubChem CID 145354973) has the molecular formula C52H35NS and a molecular weight of 705.93 g/mol. Its IUPAC name is N-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine
PubChem CID145354973
Molecular FormulaC52H35NS
Molecular Weight705.93 g/mol
Exact Mass705.25
IUPAC NameN-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine
SMILESc1ccc2c(c1)Cc1ccc(N(c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)c3ccc4c5c3-c3ccccc3CCC5c3ccccc3-4)cc1-2
InChIInChI=1S/C52H35NS/c1-4-12-40-33(9-1)20-26-45-41-13-5-6-14-42(41)46-27-28-48(52(40)51(45)46)53(38-24-19-36-29-35-10-2-3-11-39(35)47(36)31-38)37-22-17-32(18-23-37)34-21-25-44-43-15-7-8-16-49(43)54-50(44)30-34/h1-19,21-25,27-28,30-31,45H,20,26,29H2
InChIKeyAJRNUUSWQHKGSO-UHFFFAOYSA-N
XLogP14.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.93
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine with MolForge

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Related Compounds

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CID 145355209
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CID 145355148
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Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine?
The IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine (CID 145354973) is N-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine.
What is the SMILES notation for N-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine?
The canonical SMILES for N-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine is c1ccc2c(c1)Cc1ccc(N(c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)c3ccc4c5c3-c3ccccc3CCC5c3ccccc3-4)cc1-2.
What is the InChIKey of N-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine?
The InChIKey is AJRNUUSWQHKGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NS/c1-4-12-40-33(9-1)20-26-45-41-13-5-6-14-42(41)46-27-28-48(52(40)51(45)46)53(38-24-19-36-29-35-10-2-3-11-39(35)47(36)31-38)37-22-17-32(18-23-37)34-21-25-44-43-15-7-8-16-49(43)54-50(44)30-34/h1-19,21-25,27-28,30-31,45H,20,26,29H2.
What are the key properties of N-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine?
N-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine has a molecular weight of 705.93 g/mol, XLogP of 14.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-3-ylphenyl)-N-(9H-fluoren-3-yl)pentacyclo[10.8.1.02,7.08,21.013,18]henicosa-2,4,6,8(21),9,11,13,15,17-nonaen-11-amine is sourced from PubChem (CID 145354973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).