10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine

C47H36N2 — CID 88997003

IUPAC10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
SMILESCC1(C)c2ccccc2-c2cc3c(Nc4ccc(-c5ccccc5)cc4)c4ccccc4c(Nc4ccc(-c5ccccc5)cc4)c3cc21
InChIInChI=1S/C47H36N2/c1-47(2)43-20-12-11-17-37(43)40-29-41-42(30-44(40)47)46(49-36-27-23-34(24-28-36)32-15-7-4-8-16-32)39-19-10-9-18-38(39)45(41)48-35-25-21-33(22-26-35)31-13-5-3-6-14-31/h3-30,48-49H,1-2H3
InChIKeyJOVPTYPJDMANAG-UHFFFAOYSA-N
MW628.82 g/mol
LogP13.12
Rot. Bonds6

About 10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine

10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine (PubChem CID 88997003) has the molecular formula C47H36N2 and a molecular weight of 628.82 g/mol. Its IUPAC name is 10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine.

Molecular Properties

Compound Name10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
PubChem CID88997003
Molecular FormulaC47H36N2
Molecular Weight628.82 g/mol
Exact Mass628.29
IUPAC Name10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
SMILESCC1(C)c2ccccc2-c2cc3c(Nc4ccc(-c5ccccc5)cc4)c4ccccc4c(Nc4ccc(-c5ccccc5)cc4)c3cc21
InChIInChI=1S/C47H36N2/c1-47(2)43-20-12-11-17-37(43)40-29-41-42(30-44(40)47)46(49-36-27-23-34(24-28-36)32-15-7-4-8-16-32)39-19-10-9-18-38(39)45(41)48-35-25-21-33(22-26-35)31-13-5-3-6-14-31/h3-30,48-49H,1-2H3
InChIKeyJOVPTYPJDMANAG-UHFFFAOYSA-N
XLogP13.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 513.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9,9-dimethyl-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]fluoren-2-amine
CID 134528915
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 160556555
9,9-dimethyl-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 59357506
CID 174016389
CID 174016389
4-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]aniline;ethane
CID 143972766
N-[4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-2-phenylaniline
CID 168764863
10,10-dimethyl-21-N-phenyl-7-N,14-N,18-N-tris(4-phenylphenyl)-7-N,18-N-bis(9,9'-spirobi[fluorene]-2-yl)-21-N-(9,9'-spirobi[fluorene]-4-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine
CID 88555713
N-(4-phenylphenyl)-9,9-bis(trideuteriomethyl)fluoren-2-amine
CID 155619972
14-N-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-21-N-(8,9,9-trimethyl-7,8-dihydrofluoren-2-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
CID 88996949
N-[4-[3-(9,9-dimethylfluoren-3-yl)-4-(4-phenylanilino)phenyl]-2-phenylphenyl]naphthalen-1-amine
CID 121343768
9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine
CID 164550724
N-[4-(4-fluorophenyl)phenyl]-9,9-dimethylfluoren-2-amine
CID 167260406

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine?
The IUPAC name of 10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine (CID 88997003) is 10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine.
What is the SMILES notation for 10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine?
The canonical SMILES for 10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine is CC1(C)c2ccccc2-c2cc3c(Nc4ccc(-c5ccccc5)cc4)c4ccccc4c(Nc4ccc(-c5ccccc5)cc4)c3cc21.
What is the InChIKey of 10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine?
The InChIKey is JOVPTYPJDMANAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2/c1-47(2)43-20-12-11-17-37(43)40-29-41-42(30-44(40)47)46(49-36-27-23-34(24-28-36)32-15-7-4-8-16-32)39-19-10-9-18-38(39)45(41)48-35-25-21-33(22-26-35)31-13-5-3-6-14-31/h3-30,48-49H,1-2H3.
What are the key properties of 10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine?
10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine has a molecular weight of 628.82 g/mol, XLogP of 13.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine is sourced from PubChem (CID 88997003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).