N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine

C47H33NO — CID 90140356

IUPACN-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine
SMILESCC1(C)c2cc3cc(N(c4cccc(-c5ccccc5)c4)c4cccc5c4oc4ccccc45)ccc3cc2-c2c1ccc1ccccc21
InChIInChI=1S/C47H33NO/c1-47(2)41-25-23-31-14-6-7-17-37(31)45(41)40-28-33-22-24-36(27-34(33)29-42(40)47)48(35-16-10-15-32(26-35)30-12-4-3-5-13-30)43-20-11-19-39-38-18-8-9-21-44(38)49-46(39)43/h3-29H,1-2H3
InChIKeySXYHISIARKCYAA-UHFFFAOYSA-N
MW627.79 g/mol
LogP13.34
Rot. Bonds4

About N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine

N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine (PubChem CID 90140356) has the molecular formula C47H33NO and a molecular weight of 627.79 g/mol. Its IUPAC name is N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine
PubChem CID90140356
Molecular FormulaC47H33NO
Molecular Weight627.79 g/mol
Exact Mass627.26
IUPAC NameN-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine
SMILESCC1(C)c2cc3cc(N(c4cccc(-c5ccccc5)c4)c4cccc5c4oc4ccccc45)ccc3cc2-c2c1ccc1ccccc21
InChIInChI=1S/C47H33NO/c1-47(2)41-25-23-31-14-6-7-17-37(31)45(41)40-28-33-22-24-36(27-34(33)29-42(40)47)48(35-16-10-15-32(26-35)30-12-4-3-5-13-30)43-20-11-19-39-38-18-8-9-21-44(38)49-46(39)43/h3-29H,1-2H3
InChIKeySXYHISIARKCYAA-UHFFFAOYSA-N
XLogP13.34
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine with MolForge

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Related Compounds

N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 90140396
8-N,23-N-di(dibenzofuran-4-yl)-18,18-dimethyl-8-N,23-N-diphenyl-13-oxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155361879
N-phenyl-N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-yldibenzofuran-4-amine
CID 140962343
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yldibenzofuran-4-amine;N-(9,9-dimethylfluoren-2-yl)-N-phenyldibenzofuran-4-amine;N-naphthalen-1-yl-N-(4-phenylphenyl)dibenzofuran-4-amine;N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzofuran-4-amine;N-phenyl-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 159844294
N-(7,7-dimethylbenzo[g]fluoren-9-yl)-12,12-dimethyl-N-(3-phenylphenyl)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-7-amine
CID 130290737
9-N,23-N-di(dibenzofuran-4-yl)-14,14,28,28-tetramethyl-9-N,23-N-diphenylheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine;14,14,28,28-tetramethyl-9-N,23-N-bis(2-methylphenyl)-9-N,23-N-diphenylheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine;14,14,28,28-tetramethyl-9-N,9-N,23-N,23-N-tetrakis(2-methylphenyl)heptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 158488076
N-(12,12,22,22-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine
CID 140758777
N-(3-phenylphenyl)-N-[3-[3-(4-phenyl-N-(6-phenylnaphthalen-2-yl)anilino)phenyl]phenyl]dibenzofuran-4-amine
CID 167086684
7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 90140184
3-N-dibenzofuran-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-5-(1-phenylnaphthalen-2-yl)benzene-1,3-diamine
CID 177286648
N-(4-methylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine
CID 166032751
N-[6-(11,11-dimethylbenzo[a]fluoren-6-yl)naphthalen-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 170412936

Frequently Asked Questions

What is the IUPAC name of N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine?
The IUPAC name of N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine (CID 90140356) is N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine.
What is the SMILES notation for N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine?
The canonical SMILES for N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine is CC1(C)c2cc3cc(N(c4cccc(-c5ccccc5)c4)c4cccc5c4oc4ccccc45)ccc3cc2-c2c1ccc1ccccc21.
What is the InChIKey of N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine?
The InChIKey is SXYHISIARKCYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33NO/c1-47(2)41-25-23-31-14-6-7-17-37(31)45(41)40-28-33-22-24-36(27-34(33)29-42(40)47)48(35-16-10-15-32(26-35)30-12-4-3-5-13-30)43-20-11-19-39-38-18-8-9-21-44(38)49-46(39)43/h3-29H,1-2H3.
What are the key properties of N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine?
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine has a molecular weight of 627.79 g/mol, XLogP of 13.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine is sourced from PubChem (CID 90140356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).