N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine

C54H41NOS — CID 167132657

IUPACN-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(C4=CC=C5c6ccccc6C(C)(C)C5C4)c3)c3cc4c5ccccc5oc4c4c3sc3ccccc34)cc21
InChIInChI=1S/C54H41NOS/c1-53(2)43-20-9-5-16-36(43)38-26-24-33(29-45(38)53)32-14-13-15-34(28-32)55(35-25-27-39-37-17-6-10-21-44(37)54(3,4)46(39)30-35)47-31-42-40-18-7-11-22-48(40)56-51(42)50-41-19-8-12-23-49(41)57-52(47)50/h5-28,30-31,45H,29H2,1-4H3
InChIKeyKWPMEBWWFDNMRS-UHFFFAOYSA-N
MW752.00 g/mol
LogP15.51
Rot. Bonds4

About N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine

N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine (PubChem CID 167132657) has the molecular formula C54H41NOS and a molecular weight of 752.00 g/mol. Its IUPAC name is N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine.

Molecular Properties

Compound NameN-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
PubChem CID167132657
Molecular FormulaC54H41NOS
Molecular Weight752.00 g/mol
Exact Mass751.29
IUPAC NameN-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(C4=CC=C5c6ccccc6C(C)(C)C5C4)c3)c3cc4c5ccccc5oc4c4c3sc3ccccc34)cc21
InChIInChI=1S/C54H41NOS/c1-53(2)43-20-9-5-16-36(43)38-26-24-33(29-45(38)53)32-14-13-15-34(28-32)55(35-25-27-39-37-17-6-10-21-44(37)54(3,4)46(39)30-35)47-31-42-40-18-7-11-22-48(40)56-51(42)50-41-19-8-12-23-49(41)57-52(47)50/h5-28,30-31,45H,29H2,1-4H3
InChIKeyKWPMEBWWFDNMRS-UHFFFAOYSA-N
XLogP15.51
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.00
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine with MolForge

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Related Compounds

9,9-dimethyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 167132696
9,9-dimethyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 167132714
N-dibenzofuran-3-yl-4-(3-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-amine
CID 176824535
N-(4-dibenzofuran-4-ylphenyl)-9,9-dimethyl-N-[4-[6-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-yl]phenyl]fluoren-2-amine
CID 169280264
N-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-N-[3-[4-[7-[4-[3-(N-(9,9-dimethylfluoren-2-yl)-3,5-diphenylanilino)phenyl]phenyl]-9,9-dimethyl-1,9a-dihydrofluoren-2-yl]phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 89356006
N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-amine;N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-phenyldibenzofuran-4-amine;N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine;N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 160559778
N-(9,9-dimethylfluoren-2-yl)-N-(3,5-diphenylphenyl)-4-(9-methylfluoren-9-yl)dibenzofuran-3-amine
CID 169022152
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-phenyldibenzothiophen-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 160868259
5-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-phenylnaphtho[1,2-b][1]benzofuran-9-amine
CID 167143424
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine
CID 169022287
N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)-5-phenylnaphtho[2,1-b][1]benzofuran-10-amine
CID 170301437
18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260178

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
The IUPAC name of N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine (CID 167132657) is N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine.
What is the SMILES notation for N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
The canonical SMILES for N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine is CC1(C)c2ccccc2-c2ccc(N(c3cccc(C4=CC=C5c6ccccc6C(C)(C)C5C4)c3)c3cc4c5ccccc5oc4c4c3sc3ccccc34)cc21.
What is the InChIKey of N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
The InChIKey is KWPMEBWWFDNMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41NOS/c1-53(2)43-20-9-5-16-36(43)38-26-24-33(29-45(38)53)32-14-13-15-34(28-32)55(35-25-27-39-37-17-6-10-21-44(37)54(3,4)46(39)30-35)47-31-42-40-18-7-11-22-48(40)56-51(42)50-41-19-8-12-23-49(41)57-52(47)50/h5-28,30-31,45H,29H2,1-4H3.
What are the key properties of N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine has a molecular weight of 752.00 g/mol, XLogP of 15.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine is sourced from PubChem (CID 167132657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).