N-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine

C47H33N — CID 137493782

IUPACN-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine
SMILESCC1=C(C=C(C=C1)N(C2=CC=CC=C2)C3=CC4=CC5=C(C=C4C=C3)C6=CC7=CC=CC=C7C=C6C58C9=CC=CC=C9C1=CC=CC=C81)C
InChIInChI=1S/C47H33N/c1-30-20-22-37(24-31(30)2)48(36-14-4-3-5-15-36)38-23-21-34-27-42-41-26-32-12-6-7-13-33(32)28-45(41)47(46(42)29-35(34)25-38)43-18-10-8-16-39(43)40-17-9-11-19-44(40)47/h3-29H,1-2H3
InChIKeyONAZFYAXKHAQJX-UHFFFAOYSA-N
MW611.80 g/mol
LogP12.80
Rot. Bonds3

About N-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine

N-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine (PubChem CID 137493782) has the molecular formula C47H33N and a molecular weight of 611.80 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine
PubChem CID137493782
Molecular FormulaC47H33N
Molecular Weight611.80 g/mol
Exact Mass611.26
IUPAC NameN-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine
SMILESCC1=C(C=C(C=C1)N(C2=CC=CC=C2)C3=CC4=CC5=C(C=C4C=C3)C6=CC7=CC=CC=C7C=C6C58C9=CC=CC=C9C1=CC=CC=C81)C
InChIInChI=1S/C47H33N/c1-30-20-22-37(24-31(30)2)48(36-14-4-3-5-15-36)38-23-21-34-27-42-41-26-32-12-6-7-13-33(32)28-45(41)47(46(42)29-35(34)25-38)43-18-10-8-16-39(43)40-17-9-11-19-44(40)47/h3-29H,1-2H3
InChIKeyONAZFYAXKHAQJX-UHFFFAOYSA-N
XLogP12.80
TPSA3.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity1100

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.80
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine (CID 137493782) is N-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine is CC1=C(C=C(C=C1)N(C2=CC=CC=C2)C3=CC4=CC5=C(C=C4C=C3)C6=CC7=CC=CC=C7C=C6C58C9=CC=CC=C9C1=CC=CC=C81)C.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine?
The InChIKey is ONAZFYAXKHAQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N/c1-30-20-22-37(24-31(30)2)48(36-14-4-3-5-15-36)38-23-21-34-27-42-41-26-32-12-6-7-13-33(32)28-45(41)47(46(42)29-35(34)25-38)43-18-10-8-16-39(43)40-17-9-11-19-44(40)47/h3-29H,1-2H3.
What are the key properties of N-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine?
N-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine has a molecular weight of 611.80 g/mol, XLogP of 12.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine is sourced from PubChem (CID 137493782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).