N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine

C45H31NO — CID 170779391

IUPACN-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4ccccc4c3)c3ccc4c(ccc5cc6oc7ccccc7c6cc54)c3)cc21
InChIInChI=1S/C45H31NO/c1-45(2)41-13-7-5-11-36(41)37-22-20-34(26-42(37)45)46(32-18-17-28-9-3-4-10-29(28)23-32)33-19-21-35-30(24-33)15-16-31-25-44-40(27-39(31)35)38-12-6-8-14-43(38)47-44/h3-27H,1-2H3
InChIKeyQEFGIVSLYNEBKF-UHFFFAOYSA-N
MW601.75 g/mol
LogP12.82
Rot. Bonds3

About N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine

N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine (PubChem CID 170779391) has the molecular formula C45H31NO and a molecular weight of 601.75 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
PubChem CID170779391
Molecular FormulaC45H31NO
Molecular Weight601.75 g/mol
Exact Mass601.24
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4ccccc4c3)c3ccc4c(ccc5cc6oc7ccccc7c6cc54)c3)cc21
InChIInChI=1S/C45H31NO/c1-45(2)41-13-7-5-11-36(41)37-22-20-34(26-42(37)45)46(32-18-17-28-9-3-4-10-29(28)23-32)33-19-21-35-30(24-33)15-16-31-25-44-40(27-39(31)35)38-12-6-8-14-43(38)47-44/h3-27H,1-2H3
InChIKeyQEFGIVSLYNEBKF-UHFFFAOYSA-N
XLogP12.82
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine
CID 159623488
9,9-dimethyl-N-naphthalen-2-yl-N-[4-(2-phenyldibenzofuran-3-yl)phenyl]fluoren-2-amine;N,N-diphenyl-4-[4-(2-phenyldibenzofuran-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-[4-(2-phenyldibenzofuran-3-yl)phenyl]phenyl]aniline;4-phenyl-N-[4-[4-(2-phenyldibenzofuran-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 161039193
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)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[2,3-b][1]benzofuran-9-amine
CID 130290634
N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine
CID 170140140
N-dibenzofuran-3-yl-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
CID 170779604
N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,3-b][1]benzofuran-3-amine
CID 176583322
N,N-bis(9,9-dimethylfluoren-2-yl)chrysen-2-amine
CID 170139827
7-dibenzofuran-2-yl-N,N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;7-dibenzofuran-3-yl-N,N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 160626252
9-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-8-amine
CID 170675659
9-N,23-N-bis(9,9-dimethylfluoren-2-yl)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155362589
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaen-8-amine
CID 147619926
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-11,11-dimethyl-N-phenylfluoreno[3,2-b][1]benzofuran-9-amine
CID 130290139

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine (CID 170779391) is N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4ccccc4c3)c3ccc4c(ccc5cc6oc7ccccc7c6cc54)c3)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine?
The InChIKey is QEFGIVSLYNEBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NO/c1-45(2)41-13-7-5-11-36(41)37-22-20-34(26-42(37)45)46(32-18-17-28-9-3-4-10-29(28)23-32)33-19-21-35-30(24-33)15-16-31-25-44-40(27-39(31)35)38-12-6-8-14-43(38)47-44/h3-27H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine?
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine has a molecular weight of 601.75 g/mol, XLogP of 12.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine is sourced from PubChem (CID 170779391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).