N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine

C47H33NO — CID 90140458

IUPACN-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine
SMILESCC1(C)c2cc3ccccc3cc2-c2ccc3cc(N(c4ccccc4)c4cccc5c4oc4c(-c6ccccc6)cccc45)ccc3c21
InChIInChI=1S/C47H33NO/c1-47(2)42-29-32-16-10-9-15-31(32)28-41(42)38-25-23-33-27-35(24-26-36(33)44(38)47)48(34-17-7-4-8-18-34)43-22-12-21-40-39-20-11-19-37(45(39)49-46(40)43)30-13-5-3-6-14-30/h3-29H,1-2H3
InChIKeyKTQBANFCCGTNBA-UHFFFAOYSA-N
MW627.79 g/mol
LogP13.34
Rot. Bonds4

About N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine

N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine (PubChem CID 90140458) has the molecular formula C47H33NO and a molecular weight of 627.79 g/mol. Its IUPAC name is N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine.

Molecular Properties

Compound NameN-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine
PubChem CID90140458
Molecular FormulaC47H33NO
Molecular Weight627.79 g/mol
Exact Mass627.26
IUPAC NameN-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine
SMILESCC1(C)c2cc3ccccc3cc2-c2ccc3cc(N(c4ccccc4)c4cccc5c4oc4c(-c6ccccc6)cccc45)ccc3c21
InChIInChI=1S/C47H33NO/c1-47(2)42-29-32-16-10-9-15-31(32)28-41(42)38-25-23-33-27-35(24-26-36(33)44(38)47)48(34-17-7-4-8-18-34)43-22-12-21-40-39-20-11-19-37(45(39)49-46(40)43)30-13-5-3-6-14-30/h3-29H,1-2H3
InChIKeyKTQBANFCCGTNBA-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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine with MolForge

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Related Compounds

11,11-dimethyl-2-N,8-N-diphenyl-2-N,8-N-bis(6-phenyldibenzofuran-4-yl)benzo[b]fluorene-2,8-diamine
CID 90139814
12,12-dimethyl-7-N,17-N-bis(6-methyldibenzofuran-4-yl)-7-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine
CID 90140416
12,12-dimethyl-7-N,17-N-diphenyl-7-N,17-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)pentacyclo[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 126550533
7-N',17-N'-diphenyl-7-N',17-N'-bis(6-phenyldibenzofuran-4-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7',17'-diamine
CID 137492765
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-12,12-dimethyl-N-[2-(4-phenylphenyl)phenyl]pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-amine
CID 130289942
N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine
CID 90140411
6-tert-butyl-N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-N-phenyldibenzofuran-4-amine
CID 90140228
12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine
CID 90140433
11,11-dimethyl-3-N,3-N,9-N,9-N-tetraphenylbenzo[a]fluorene-3,9-diamine;11,11-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b]fluorene-2,8-diamine
CID 160909742
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 177122286
N-(11,11-dimethylbenzo[a]fluoren-3-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[b]fluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-3-amine;N-(9,9-dimethylfluoren-3-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-3-amine
CID 159039363
N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-10-amine
CID 177122285

Frequently Asked Questions

What is the IUPAC name of N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine?
The IUPAC name of N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine (CID 90140458) is N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine.
What is the SMILES notation for N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine?
The canonical SMILES for N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine is CC1(C)c2cc3ccccc3cc2-c2ccc3cc(N(c4ccccc4)c4cccc5c4oc4c(-c6ccccc6)cccc45)ccc3c21.
What is the InChIKey of N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine?
The InChIKey is KTQBANFCCGTNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33NO/c1-47(2)42-29-32-16-10-9-15-31(32)28-41(42)38-25-23-33-27-35(24-26-36(33)44(38)47)48(34-17-7-4-8-18-34)43-22-12-21-40-39-20-11-19-37(45(39)49-46(40)43)30-13-5-3-6-14-30/h3-29H,1-2H3.
What are the key properties of N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine?
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-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[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine is sourced from PubChem (CID 90140458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).