N,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine

C48H35NS — CID 169060611

IUPACN,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c5ccccc5c5cccc6sc3c4c65)cc21
InChIInChI=1S/C48H35NS/c1-47(2)38-17-9-7-14-32(38)34-22-20-28(26-40(34)47)49(29-21-23-35-33-15-8-10-18-39(33)48(3,4)41(35)27-29)42-25-24-37-31-13-6-5-12-30(31)36-16-11-19-43-44(36)45(37)46(42)50-43/h5-27H,1-4H3
InChIKeyUAJHSTSQMJICBN-UHFFFAOYSA-N
MW657.88 g/mol
LogP13.88
Rot. Bonds3

About N,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine

N,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine (PubChem CID 169060611) has the molecular formula C48H35NS and a molecular weight of 657.88 g/mol. Its IUPAC name is N,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine.

Molecular Properties

Compound NameN,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine
PubChem CID169060611
Molecular FormulaC48H35NS
Molecular Weight657.88 g/mol
Exact Mass657.25
IUPAC NameN,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c5ccccc5c5cccc6sc3c4c65)cc21
InChIInChI=1S/C48H35NS/c1-47(2)38-17-9-7-14-32(38)34-22-20-28(26-40(34)47)49(29-21-23-35-33-15-8-10-18-39(33)48(3,4)41(35)27-29)42-25-24-37-31-13-6-5-12-30(31)36-16-11-19-43-44(36)45(37)46(42)50-43/h5-27H,1-4H3
InChIKeyUAJHSTSQMJICBN-UHFFFAOYSA-N
XLogP13.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.88
LogP ≤ 513.88
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-(9,9-dimethylfluoren-4-yl)-6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-2-amine
CID 169060781
N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine
CID 177294684
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130465215
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine
CID 170216934
N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 167176690
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine
CID 118405309
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 90263739
N-(2-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-3-amine
CID 167176515
N-(9,9-dimethylfluoren-2-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-1-amine
CID 146295016
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-6-amine
CID 166028578
N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043531
N-(2-dibenzothiophen-1-ylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 176583414

Frequently Asked Questions

What is the IUPAC name of N,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine?
The IUPAC name of N,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine (CID 169060611) is N,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine.
What is the SMILES notation for N,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine?
The canonical SMILES for N,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c5ccccc5c5cccc6sc3c4c65)cc21.
What is the InChIKey of N,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine?
The InChIKey is UAJHSTSQMJICBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35NS/c1-47(2)38-17-9-7-14-32(38)34-22-20-28(26-40(34)47)49(29-21-23-35-33-15-8-10-18-39(33)48(3,4)41(35)27-29)42-25-24-37-31-13-6-5-12-30(31)36-16-11-19-43-44(36)45(37)46(42)50-43/h5-27H,1-4H3.
What are the key properties of N,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine?
N,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine has a molecular weight of 657.88 g/mol, XLogP of 13.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine is sourced from PubChem (CID 169060611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).